data_25065 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25065 _Entry.Title ; holo structure of the Peptidyl Carrier Protein Domain 7 of the teicoplanin producing Non-ribosomal peptide synthetase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-02 _Entry.Accession_date 2014-07-02 _Entry.Last_release_date 2015-01-26 _Entry.Original_release_date 2015-01-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kristina Haslinger . . . 25065 2 Egle Maximowitsch . . . 25065 3 Christina Redfield . . . 25065 4 Max Cryle . J. . 25065 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25065 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Non-ribosomal peptide synthetase' . 25065 'peptidyl carrier protein' . 25065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 25065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1622 25065 '13C chemical shifts' 196 25065 '15N chemical shifts' 74 25065 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-01-26 2014-07-02 original author . 25065 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MR8 'BMRB Entry Tracking System' 25065 BMRB 25064 'PCP7T apo form' 25065 PDB 2MR7 'PCP7T apo form' 25065 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25065 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25586301 _Citation.Full_citation . _Citation.Title 'Structure of the terminal PCP domain of the non-ribosomal peptide synthetase in teicoplanin biosynthesis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kristina Haslinger . . . 25065 1 2 Egle Maximowitsch . . . 25065 1 3 Clara Brieke . . . 25065 1 4 Alexa Koch . . . 25065 1 5 Christina Redfield . . . 25065 1 6 Max Cryle . J. . 25065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25065 _Assembly.ID 1 _Assembly.Name 'PCP7T holo form' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 9677.0656 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PCP7T 1 $PCP7T A . yes native no no . . . 25065 1 2 4'-PHOSPHOPANTETHEINE 2 $entity_PNS A . no native no no . . . 25065 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'coordinate covalent' single . 1 . 1 SER 41 41 SG . 2 . 2 PNS 1 1 O25 . . . . . . . . . . 25065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PCP7T _Entity.Sf_category entity _Entity.Sf_framecode PCP7T _Entity.Entry_ID 25065 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PCP7T _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMAKAPESATEKVLCALYA EILGVERVGVDDAFHDLGGS SALAMRLIARIREELGVDLP IRQLFSSPTPAGVARALAAK SASWSHPQFEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9677.0656 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25064 . PCP7T . . . . . 100.00 91 100.00 100.00 5.96e-57 . . . . 25065 1 2 no PDB 2MR7 . "Apo Structure Of The Peptidyl Carrier Protein Domain 7 Of The Teicoplanin Producing Non-ribosomal Peptide Synthetase" . . . . . 100.00 91 100.00 100.00 5.96e-57 . . . . 25065 1 3 no PDB 2MR8 . "Holo Structure Of The Peptidyl Carrier Protein Domain 7 Of The Teicoplanin Producing Non-ribosomal Peptide Synthetase" . . . . . 100.00 91 100.00 100.00 5.96e-57 . . . . 25065 1 4 no EMBL CAE53353 . "non-ribosomal peptide synthetase [Actinoplanes teichomyceticus]" . . . . . 87.91 1865 98.75 98.75 6.80e-40 . . . . 25065 1 5 no EMBL CAG15012 . "peptide synthetase, module 7 [Actinoplanes teichomyceticus]" . . . . . 87.91 1860 98.75 98.75 6.66e-40 . . . . 25065 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25065 1 2 2 ALA . 25065 1 3 3 MET . 25065 1 4 4 ALA . 25065 1 5 5 LYS . 25065 1 6 6 ALA . 25065 1 7 7 PRO . 25065 1 8 8 GLU . 25065 1 9 9 SER . 25065 1 10 10 ALA . 25065 1 11 11 THR . 25065 1 12 12 GLU . 25065 1 13 13 LYS . 25065 1 14 14 VAL . 25065 1 15 15 LEU . 25065 1 16 16 CYS . 25065 1 17 17 ALA . 25065 1 18 18 LEU . 25065 1 19 19 TYR . 25065 1 20 20 ALA . 25065 1 21 21 GLU . 25065 1 22 22 ILE . 25065 1 23 23 LEU . 25065 1 24 24 GLY . 25065 1 25 25 VAL . 25065 1 26 26 GLU . 25065 1 27 27 ARG . 25065 1 28 28 VAL . 25065 1 29 29 GLY . 25065 1 30 30 VAL . 25065 1 31 31 ASP . 25065 1 32 32 ASP . 25065 1 33 33 ALA . 25065 1 34 34 PHE . 25065 1 35 35 HIS . 25065 1 36 36 ASP . 25065 1 37 37 LEU . 25065 1 38 38 GLY . 25065 1 39 39 GLY . 25065 1 40 40 SER . 25065 1 41 41 SER . 25065 1 42 42 ALA . 25065 1 43 43 LEU . 25065 1 44 44 ALA . 25065 1 45 45 MET . 25065 1 46 46 ARG . 25065 1 47 47 LEU . 25065 1 48 48 ILE . 25065 1 49 49 ALA . 25065 1 50 50 ARG . 25065 1 51 51 ILE . 25065 1 52 52 ARG . 25065 1 53 53 GLU . 25065 1 54 54 GLU . 25065 1 55 55 LEU . 25065 1 56 56 GLY . 25065 1 57 57 VAL . 25065 1 58 58 ASP . 25065 1 59 59 LEU . 25065 1 60 60 PRO . 25065 1 61 61 ILE . 25065 1 62 62 ARG . 25065 1 63 63 GLN . 25065 1 64 64 LEU . 25065 1 65 65 PHE . 25065 1 66 66 SER . 25065 1 67 67 SER . 25065 1 68 68 PRO . 25065 1 69 69 THR . 25065 1 70 70 PRO . 25065 1 71 71 ALA . 25065 1 72 72 GLY . 25065 1 73 73 VAL . 25065 1 74 74 ALA . 25065 1 75 75 ARG . 25065 1 76 76 ALA . 25065 1 77 77 LEU . 25065 1 78 78 ALA . 25065 1 79 79 ALA . 25065 1 80 80 LYS . 25065 1 81 81 SER . 25065 1 82 82 ALA . 25065 1 83 83 SER . 25065 1 84 84 TRP . 25065 1 85 85 SER . 25065 1 86 86 HIS . 25065 1 87 87 PRO . 25065 1 88 88 GLN . 25065 1 89 89 PHE . 25065 1 90 90 GLU . 25065 1 91 91 LYS . 25065 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25065 1 . ALA 2 2 25065 1 . MET 3 3 25065 1 . ALA 4 4 25065 1 . LYS 5 5 25065 1 . ALA 6 6 25065 1 . PRO 7 7 25065 1 . GLU 8 8 25065 1 . SER 9 9 25065 1 . ALA 10 10 25065 1 . THR 11 11 25065 1 . GLU 12 12 25065 1 . LYS 13 13 25065 1 . VAL 14 14 25065 1 . LEU 15 15 25065 1 . CYS 16 16 25065 1 . ALA 17 17 25065 1 . LEU 18 18 25065 1 . TYR 19 19 25065 1 . ALA 20 20 25065 1 . GLU 21 21 25065 1 . ILE 22 22 25065 1 . LEU 23 23 25065 1 . GLY 24 24 25065 1 . VAL 25 25 25065 1 . GLU 26 26 25065 1 . ARG 27 27 25065 1 . VAL 28 28 25065 1 . GLY 29 29 25065 1 . VAL 30 30 25065 1 . ASP 31 31 25065 1 . ASP 32 32 25065 1 . ALA 33 33 25065 1 . PHE 34 34 25065 1 . HIS 35 35 25065 1 . ASP 36 36 25065 1 . LEU 37 37 25065 1 . GLY 38 38 25065 1 . GLY 39 39 25065 1 . SER 40 40 25065 1 . SER 41 41 25065 1 . ALA 42 42 25065 1 . LEU 43 43 25065 1 . ALA 44 44 25065 1 . MET 45 45 25065 1 . ARG 46 46 25065 1 . LEU 47 47 25065 1 . ILE 48 48 25065 1 . ALA 49 49 25065 1 . ARG 50 50 25065 1 . ILE 51 51 25065 1 . ARG 52 52 25065 1 . GLU 53 53 25065 1 . GLU 54 54 25065 1 . LEU 55 55 25065 1 . GLY 56 56 25065 1 . VAL 57 57 25065 1 . ASP 58 58 25065 1 . LEU 59 59 25065 1 . PRO 60 60 25065 1 . ILE 61 61 25065 1 . ARG 62 62 25065 1 . GLN 63 63 25065 1 . LEU 64 64 25065 1 . PHE 65 65 25065 1 . SER 66 66 25065 1 . SER 67 67 25065 1 . PRO 68 68 25065 1 . THR 69 69 25065 1 . PRO 70 70 25065 1 . ALA 71 71 25065 1 . GLY 72 72 25065 1 . VAL 73 73 25065 1 . ALA 74 74 25065 1 . ARG 75 75 25065 1 . ALA 76 76 25065 1 . LEU 77 77 25065 1 . ALA 78 78 25065 1 . ALA 79 79 25065 1 . LYS 80 80 25065 1 . SER 81 81 25065 1 . ALA 82 82 25065 1 . SER 83 83 25065 1 . TRP 84 84 25065 1 . SER 85 85 25065 1 . HIS 86 86 25065 1 . PRO 87 87 25065 1 . GLN 88 88 25065 1 . PHE 89 89 25065 1 . GLU 90 90 25065 1 . LYS 91 91 25065 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 25065 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name 4'-PHOSPHOPANTETHEINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 25065 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 25065 2 PNS 'Three letter code' 25065 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PNS $chem_comp_PNS 25065 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25065 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PCP7T . 1867 organism . 'Actinoplanes teichomyceticus' 'high GC Gram+' . . Bacteria . Actinoplanes teichomyceticus 1867 . . . . . . . . . . . . . . . tcp12 . 'amino acids 977-1044' . . 25065 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25065 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PCP7T . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21gold (DE3)' . . . . . . . . . . . . . . . pETGB1 . . . . . . 25065 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 25065 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 25065 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25065 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 25065 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 25065 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 25065 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 25065 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 25065 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25065 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 25065 PNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 25065 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 25065 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 25065 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 25065 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 25065 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 25065 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 25065 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 25065 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 25065 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 25065 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 25065 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 25065 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 25065 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 25065 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 25065 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 25065 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 25065 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 25065 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 25065 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 25065 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 25065 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 25065 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 25065 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 25065 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 25065 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 25065 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 25065 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 25065 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 25065 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 25065 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 25065 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 25065 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 25065 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 25065 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 25065 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 25065 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 25065 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 25065 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 25065 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 25065 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 25065 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 25065 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 25065 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 25065 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 25065 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 25065 PNS 2 . SING O23 HOP1 no N 2 . 25065 PNS 3 . SING P24 O25 no N 3 . 25065 PNS 4 . DOUB P24 O26 no N 4 . 25065 PNS 5 . SING P24 O27 no N 5 . 25065 PNS 6 . SING O25 HOP2 no N 6 . 25065 PNS 7 . SING O27 C28 no N 7 . 25065 PNS 8 . SING C28 C29 no N 8 . 25065 PNS 9 . SING C28 H282 no N 9 . 25065 PNS 10 . SING C28 H281 no N 10 . 25065 PNS 11 . SING C29 C30 no N 11 . 25065 PNS 12 . SING C29 C31 no N 12 . 25065 PNS 13 . SING C29 C32 no N 13 . 25065 PNS 14 . SING C30 H303 no N 14 . 25065 PNS 15 . SING C30 H302 no N 15 . 25065 PNS 16 . SING C30 H301 no N 16 . 25065 PNS 17 . SING C31 H313 no N 17 . 25065 PNS 18 . SING C31 H312 no N 18 . 25065 PNS 19 . SING C31 H311 no N 19 . 25065 PNS 20 . SING C32 O33 no N 20 . 25065 PNS 21 . SING C32 C34 no N 21 . 25065 PNS 22 . SING C32 H32 no N 22 . 25065 PNS 23 . SING O33 H33 no N 23 . 25065 PNS 24 . DOUB C34 O35 no N 24 . 25065 PNS 25 . SING C34 N36 no N 25 . 25065 PNS 26 . SING N36 C37 no N 26 . 25065 PNS 27 . SING N36 H36 no N 27 . 25065 PNS 28 . SING C37 C38 no N 28 . 25065 PNS 29 . SING C37 H372 no N 29 . 25065 PNS 30 . SING C37 H371 no N 30 . 25065 PNS 31 . SING C38 C39 no N 31 . 25065 PNS 32 . SING C38 H382 no N 32 . 25065 PNS 33 . SING C38 H381 no N 33 . 25065 PNS 34 . DOUB C39 O40 no N 34 . 25065 PNS 35 . SING C39 N41 no N 35 . 25065 PNS 36 . SING N41 C42 no N 36 . 25065 PNS 37 . SING N41 H41 no N 37 . 25065 PNS 38 . SING C42 C43 no N 38 . 25065 PNS 39 . SING C42 H422 no N 39 . 25065 PNS 40 . SING C42 H421 no N 40 . 25065 PNS 41 . SING C43 S44 no N 41 . 25065 PNS 42 . SING C43 H431 no N 42 . 25065 PNS 43 . SING C43 H432 no N 43 . 25065 PNS 44 . SING S44 H44 no N 44 . 25065 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25065 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PCP7T '[U-100% 13C; U-100% 15N]' . . 1 $PCP7T . . . 300 500 uM . . . . 25065 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 25065 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25065 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25065 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25065 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PCP7T 'natural abundance' . . 1 $PCP7T . . 500 . . uM . . . . 25065 2 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 25065 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25065 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25065 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25065 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PCP7T '[U-100% 15N]' . . 1 $PCP7T . . . 350 500 uM . . . . 25065 3 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 25065 3 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25065 3 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25065 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 25065 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PCP7T 'natural abundance' . . 1 $PCP7T . . 500 . . uM . . . . 25065 4 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 25065 4 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25065 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25065 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 293 . K 25065 1 pH 7.4 . pH 25065 1 pressure 1 . atm 25065 1 'ionic strength' 0.1 . M 25065 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25065 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.2 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 25065 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25065 1 'peak picking' 25065 1 stop_ save_ save_YASARA _Software.Sf_category software _Software.Sf_framecode YASARA _Software.Entry_ID 25065 _Software.ID 2 _Software.Name YASARA _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'YASARA Biosciences GmbH' ; YASARA Biosciences GmbH Dr. Elmar Krieger Wagramer Strasse 25/3/45 ; . 25065 2 'Cornilescu, Delaglio and Bax' . . 25065 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25065 2 refinement 25065 2 stop_ save_ save_WhatIF _Software.Sf_category software _Software.Sf_framecode WhatIF _Software.Entry_ID 25065 _Software.ID 3 _Software.Name WhatIF _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Vriend . . 25065 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25065 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25065 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25065 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25065 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25065 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25065 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25065 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25065 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Bruker _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25065 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer home-built _NMR_spectrometer.Model home-built _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25065 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer home-built _NMR_spectrometer.Model home-built _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25065 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Bruker . 600 . . . 25065 1 2 spectrometer_2 home-built home-built . 750 . . . 25065 1 3 spectrometer_3 home-built home-built . 950 . . . 25065 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25065 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 9 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 12 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 14 '3D HNCCCONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 15 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 16 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 17 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25065 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25065 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25065 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25065 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25065 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25065 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D 1H-13C NOESY' . . isotropic 25065 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 25065 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET H H 1 8.447 0.010 . 1 . 417 . A 3 MET H . 25065 1 2 . 1 1 3 3 MET HA H 1 4.414 0.010 . 1 . 571 . A 3 MET HA . 25065 1 3 . 1 1 3 3 MET HB3 H 1 2.013 0.010 . 1 . 775 . A 3 MET HB3 . 25065 1 4 . 1 1 3 3 MET HE1 H 1 2.088 0.003 . 1 . 807 . A 3 MET HE1 . 25065 1 5 . 1 1 3 3 MET HE2 H 1 2.088 0.003 . 1 . 807 . A 3 MET HE2 . 25065 1 6 . 1 1 3 3 MET HE3 H 1 2.088 0.003 . 1 . 807 . A 3 MET HE3 . 25065 1 7 . 1 1 3 3 MET CE C 13 16.768 0.009 . 1 . 808 . A 3 MET CE . 25065 1 8 . 1 1 5 5 LYS HA H 1 4.253 0.01 . 1 . 364 . A 5 LYS HA . 25065 1 9 . 1 1 5 5 LYS HB2 H 1 1.728 0.010 . 1 . 702 . A 5 LYS HB2 . 25065 1 10 . 1 1 5 5 LYS HB3 H 1 1.728 0.010 . 1 . 362 . A 5 LYS HB3 . 25065 1 11 . 1 1 5 5 LYS HG2 H 1 1.393 0.021 . 2 . 708 . A 5 LYS HG2 . 25065 1 12 . 1 1 5 5 LYS HG3 H 1 1.428 0.001 . 2 . 707 . A 5 LYS HG3 . 25065 1 13 . 1 1 5 5 LYS HD2 H 1 1.636 0.010 . 2 . 711 . A 5 LYS HD2 . 25065 1 14 . 1 1 5 5 LYS HD3 H 1 1.630 0.006 . 2 . 710 . A 5 LYS HD3 . 25065 1 15 . 1 1 5 5 LYS HE2 H 1 2.965 0.001 . 1 . 705 . A 5 LYS HE2 . 25065 1 16 . 1 1 5 5 LYS HE3 H 1 2.965 0.001 . 1 . 704 . A 5 LYS HE3 . 25065 1 17 . 1 1 5 5 LYS CA C 13 55.810 0.036 . 1 . 365 . A 5 LYS CA . 25065 1 18 . 1 1 5 5 LYS CG C 13 24.502 0.007 . 1 . 706 . A 5 LYS CG . 25065 1 19 . 1 1 5 5 LYS CE C 13 41.954 0.001 . 1 . 703 . A 5 LYS CE . 25065 1 20 . 1 1 6 6 ALA H H 1 8.400 0.001 . 1 . 138 . A 6 ALA H . 25065 1 21 . 1 1 6 6 ALA HA H 1 4.551 0.010 . 1 . 801 . A 6 ALA HA . 25065 1 22 . 1 1 6 6 ALA HB1 H 1 1.353 0.002 . 1 . 363 . A 6 ALA HB1 . 25065 1 23 . 1 1 6 6 ALA HB2 H 1 1.353 0.002 . 1 . 363 . A 6 ALA HB2 . 25065 1 24 . 1 1 6 6 ALA HB3 H 1 1.353 0.002 . 1 . 363 . A 6 ALA HB3 . 25065 1 25 . 1 1 6 6 ALA CB C 13 17.947 0.038 . 1 . 422 . A 6 ALA CB . 25065 1 26 . 1 1 7 7 PRO HA H 1 4.318 0.021 . 1 . 663 . A 7 PRO HA . 25065 1 27 . 1 1 7 7 PRO HB2 H 1 2.210 0.009 . 2 . 664 . A 7 PRO HB2 . 25065 1 28 . 1 1 7 7 PRO HB3 H 1 1.777 0.034 . 2 . 667 . A 7 PRO HB3 . 25065 1 29 . 1 1 7 7 PRO HG2 H 1 2.027 0.01 . 1 . 732 . A 7 PRO HG2 . 25065 1 30 . 1 1 7 7 PRO HG3 H 1 2.027 0.01 . 1 . 778 . A 7 PRO HG3 . 25065 1 31 . 1 1 7 7 PRO HD2 H 1 3.369 0.002 . 2 . 736 . A 7 PRO HD2 . 25065 1 32 . 1 1 7 7 PRO HD3 H 1 3.692 0.019 . 2 . 734 . A 7 PRO HD3 . 25065 1 33 . 1 1 7 7 PRO CB C 13 31.974 0.083 . 1 . 658 . A 7 PRO CB . 25065 1 34 . 1 1 7 7 PRO CG C 13 27.410 0.036 . 1 . 731 . A 7 PRO CG . 25065 1 35 . 1 1 7 7 PRO CD C 13 50.480 0.013 . 1 . 733 . A 7 PRO CD . 25065 1 36 . 1 1 8 8 GLU H H 1 8.738 0.013 . 1 . 652 . A 8 GLU H . 25065 1 37 . 1 1 8 8 GLU HA H 1 4.366 0.001 . 1 . 662 . A 8 GLU HA . 25065 1 38 . 1 1 8 8 GLU HB2 H 1 1.915 0.010 . 2 . 665 . A 8 GLU HB2 . 25065 1 39 . 1 1 8 8 GLU HB3 H 1 2.011 0.002 . 2 . 666 . A 8 GLU HB3 . 25065 1 40 . 1 1 8 8 GLU HG2 H 1 2.243 0.006 . 2 . 763 . A 8 GLU HG2 . 25065 1 41 . 1 1 8 8 GLU HG3 H 1 2.237 0.012 . 2 . 764 . A 8 GLU HG3 . 25065 1 42 . 1 1 8 8 GLU CB C 13 30.764 0.069 . 1 . 659 . A 8 GLU CB . 25065 1 43 . 1 1 8 8 GLU CG C 13 36.372 0.041 . 1 . 762 . A 8 GLU CG . 25065 1 44 . 1 1 9 9 SER H H 1 8.724 0.010 . 1 . 656 . A 9 SER H . 25065 1 45 . 1 1 9 9 SER HA H 1 4.521 0.004 . 1 . 1822 . A 9 SER HA . 25065 1 46 . 1 1 9 9 SER HB2 H 1 3.926 0.006 . 2 . 1615 . A 9 SER HB2 . 25065 1 47 . 1 1 9 9 SER HB3 H 1 4.230 0.015 . 2 . 1614 . A 9 SER HB3 . 25065 1 48 . 1 1 9 9 SER CB C 13 65.043 0.063 . 1 . 650 . A 9 SER CB . 25065 1 49 . 1 1 10 10 ALA H H 1 8.547 0.012 . 1 . 647 . A 10 ALA H . 25065 1 50 . 1 1 10 10 ALA HA H 1 4.082 0.018 . 1 . 646 . A 10 ALA HA . 25065 1 51 . 1 1 10 10 ALA HB1 H 1 1.465 0.010 . 1 . 649 . A 10 ALA HB1 . 25065 1 52 . 1 1 10 10 ALA HB2 H 1 1.465 0.010 . 1 . 649 . A 10 ALA HB2 . 25065 1 53 . 1 1 10 10 ALA HB3 H 1 1.465 0.010 . 1 . 649 . A 10 ALA HB3 . 25065 1 54 . 1 1 10 10 ALA CB C 13 18.166 0.100 . 1 . 636 . A 10 ALA CB . 25065 1 55 . 1 1 11 11 THR H H 1 8.186 0.018 . 1 . 115 . A 11 THR H . 25065 1 56 . 1 1 11 11 THR HA H 1 3.809 0.017 . 1 . 454 . A 11 THR HA . 25065 1 57 . 1 1 11 11 THR HB H 1 4.005 0.022 . 1 . 583 . A 11 THR HB . 25065 1 58 . 1 1 11 11 THR HG21 H 1 1.208 0.011 . 1 . 805 . A 11 THR HG21 . 25065 1 59 . 1 1 11 11 THR HG22 H 1 1.208 0.011 . 1 . 805 . A 11 THR HG22 . 25065 1 60 . 1 1 11 11 THR HG23 H 1 1.208 0.011 . 1 . 805 . A 11 THR HG23 . 25065 1 61 . 1 1 11 11 THR CA C 13 66.711 0.066 . 1 . 452 . A 11 THR CA . 25065 1 62 . 1 1 11 11 THR CB C 13 68.400 0.074 . 1 . 453 . A 11 THR CB . 25065 1 63 . 1 1 11 11 THR CG2 C 13 22.415 0.032 . 1 . 806 . A 11 THR CG2 . 25065 1 64 . 1 1 12 12 GLU H H 1 8.073 0.010 . 1 . 124 . A 12 GLU H . 25065 1 65 . 1 1 12 12 GLU HA H 1 3.576 0.005 . 1 . 149 . A 12 GLU HA . 25065 1 66 . 1 1 12 12 GLU HB2 H 1 1.724 0.003 . 2 . 488 . A 12 GLU HB2 . 25065 1 67 . 1 1 12 12 GLU HB3 H 1 2.270 0.023 . 2 . 486 . A 12 GLU HB3 . 25065 1 68 . 1 1 12 12 GLU HG2 H 1 1.828 0.008 . 2 . 767 . A 12 GLU HG2 . 25065 1 69 . 1 1 12 12 GLU HG3 H 1 2.204 0.016 . 2 . 766 . A 12 GLU HG3 . 25065 1 70 . 1 1 12 12 GLU CA C 13 60.604 0.062 . 1 . 225 . A 12 GLU CA . 25065 1 71 . 1 1 12 12 GLU CB C 13 29.805 0.036 . 1 . 355 . A 12 GLU CB . 25065 1 72 . 1 1 12 12 GLU CG C 13 38.107 0.026 . 1 . 765 . A 12 GLU CG . 25065 1 73 . 1 1 13 13 LYS H H 1 8.180 0.017 . 1 . 61 . A 13 LYS H . 25065 1 74 . 1 1 13 13 LYS HA H 1 3.888 0.005 . 1 . 150 . A 13 LYS HA . 25065 1 75 . 1 1 13 13 LYS HB2 H 1 1.907 0.011 . 2 . 487 . A 13 LYS HB2 . 25065 1 76 . 1 1 13 13 LYS HB3 H 1 1.907 0.01 . 2 . 712 . A 13 LYS HB3 . 25065 1 77 . 1 1 13 13 LYS HG2 H 1 1.569 0.013 . 2 . 715 . A 13 LYS HG2 . 25065 1 78 . 1 1 13 13 LYS HG3 H 1 1.377 0.004 . 2 . 714 . A 13 LYS HG3 . 25065 1 79 . 1 1 13 13 LYS HD2 H 1 1.621 0.014 . 2 . 716 . A 13 LYS HD2 . 25065 1 80 . 1 1 13 13 LYS HD3 H 1 1.633 0.024 . 2 . 717 . A 13 LYS HD3 . 25065 1 81 . 1 1 13 13 LYS HE2 H 1 2.915 0.004 . 2 . 721 . A 13 LYS HE2 . 25065 1 82 . 1 1 13 13 LYS HE3 H 1 2.915 0.006 . 2 . 719 . A 13 LYS HE3 . 25065 1 83 . 1 1 13 13 LYS CA C 13 60.352 0.023 . 1 . 226 . A 13 LYS CA . 25065 1 84 . 1 1 13 13 LYS CB C 13 32.257 0.03 . 1 . 231 . A 13 LYS CB . 25065 1 85 . 1 1 13 13 LYS CG C 13 25.465 0.072 . 1 . 713 . A 13 LYS CG . 25065 1 86 . 1 1 13 13 LYS CD C 13 29.511 0.036 . 1 . 718 . A 13 LYS CD . 25065 1 87 . 1 1 13 13 LYS CE C 13 41.973 0.037 . 1 . 720 . A 13 LYS CE . 25065 1 88 . 1 1 14 14 VAL H H 1 7.760 0.016 . 1 . 109 . A 14 VAL H . 25065 1 89 . 1 1 14 14 VAL HA H 1 3.777 0.011 . 1 . 151 . A 14 VAL HA . 25065 1 90 . 1 1 14 14 VAL HB H 1 2.187 0.013 . 1 . 160 . A 14 VAL HB . 25065 1 91 . 1 1 14 14 VAL HG11 H 1 0.912 0.008 . 2 . 472 . A 14 VAL HG11 . 25065 1 92 . 1 1 14 14 VAL HG12 H 1 0.912 0.008 . 2 . 472 . A 14 VAL HG12 . 25065 1 93 . 1 1 14 14 VAL HG13 H 1 0.912 0.008 . 2 . 472 . A 14 VAL HG13 . 25065 1 94 . 1 1 14 14 VAL HG21 H 1 1.108 0.003 . 2 . 471 . A 14 VAL HG21 . 25065 1 95 . 1 1 14 14 VAL HG22 H 1 1.108 0.003 . 2 . 471 . A 14 VAL HG22 . 25065 1 96 . 1 1 14 14 VAL HG23 H 1 1.108 0.003 . 2 . 471 . A 14 VAL HG23 . 25065 1 97 . 1 1 14 14 VAL CA C 13 66.089 0.109 . 1 . 227 . A 14 VAL CA . 25065 1 98 . 1 1 14 14 VAL CB C 13 31.861 0.023 . 1 . 230 . A 14 VAL CB . 25065 1 99 . 1 1 14 14 VAL CG1 C 13 20.612 0.096 . 2 . 474 . A 14 VAL CG1 . 25065 1 100 . 1 1 14 14 VAL CG2 C 13 22.352 0.057 . 2 . 473 . A 14 VAL CG2 . 25065 1 101 . 1 1 15 15 LEU H H 1 8.326 0.004 . 1 . 71 . A 15 LEU H . 25065 1 102 . 1 1 15 15 LEU HA H 1 3.972 0.010 . 1 . 152 . A 15 LEU HA . 25065 1 103 . 1 1 15 15 LEU HB2 H 1 1.994 0.017 . 2 . 770 . A 15 LEU HB2 . 25065 1 104 . 1 1 15 15 LEU HB3 H 1 1.073 0.005 . 2 . 802 . A 15 LEU HB3 . 25065 1 105 . 1 1 15 15 LEU HG H 1 1.809 0.018 . 1 . 577 . A 15 LEU HG . 25065 1 106 . 1 1 15 15 LEU HD11 H 1 0.825 0.011 . 2 . 575 . A 15 LEU HD11 . 25065 1 107 . 1 1 15 15 LEU HD12 H 1 0.825 0.011 . 2 . 575 . A 15 LEU HD12 . 25065 1 108 . 1 1 15 15 LEU HD13 H 1 0.825 0.011 . 2 . 575 . A 15 LEU HD13 . 25065 1 109 . 1 1 15 15 LEU HD21 H 1 0.880 0.009 . 2 . 573 . A 15 LEU HD21 . 25065 1 110 . 1 1 15 15 LEU HD22 H 1 0.880 0.009 . 2 . 573 . A 15 LEU HD22 . 25065 1 111 . 1 1 15 15 LEU HD23 H 1 0.880 0.009 . 2 . 573 . A 15 LEU HD23 . 25065 1 112 . 1 1 15 15 LEU CB C 13 42.097 0.062 . 1 . 229 . A 15 LEU CB . 25065 1 113 . 1 1 15 15 LEU CD1 C 13 23.371 0.104 . 2 . 574 . A 15 LEU CD1 . 25065 1 114 . 1 1 15 15 LEU CD2 C 13 27.327 0.052 . 2 . 572 . A 15 LEU CD2 . 25065 1 115 . 1 1 16 16 CYS H H 1 8.531 0.010 . 1 . 39 . A 16 CYS H . 25065 1 116 . 1 1 16 16 CYS HA H 1 3.638 0.003 . 1 . 153 . A 16 CYS HA . 25065 1 117 . 1 1 16 16 CYS HB2 H 1 2.967 0.005 . 1 . 489 . A 16 CYS HB2 . 25065 1 118 . 1 1 16 16 CYS HB3 H 1 2.967 0.005 . 1 . 751 . A 16 CYS HB3 . 25065 1 119 . 1 1 16 16 CYS CA C 13 65.055 0.100 . 1 . 221 . A 16 CYS CA . 25065 1 120 . 1 1 16 16 CYS CB C 13 26.610 0.026 . 1 . 222 . A 16 CYS CB . 25065 1 121 . 1 1 17 17 ALA H H 1 7.629 0.004 . 1 . 13 . A 17 ALA H . 25065 1 122 . 1 1 17 17 ALA HA H 1 4.203 0.010 . 1 . 154 . A 17 ALA HA . 25065 1 123 . 1 1 17 17 ALA HB1 H 1 1.588 0.01 . 1 . 161 . A 17 ALA HB1 . 25065 1 124 . 1 1 17 17 ALA HB2 H 1 1.588 0.01 . 1 . 161 . A 17 ALA HB2 . 25065 1 125 . 1 1 17 17 ALA HB3 H 1 1.588 0.01 . 1 . 161 . A 17 ALA HB3 . 25065 1 126 . 1 1 17 17 ALA CA C 13 55.289 0.100 . 1 . 235 . A 17 ALA CA . 25065 1 127 . 1 1 17 17 ALA CB C 13 17.539 0.054 . 1 . 239 . A 17 ALA CB . 25065 1 128 . 1 1 18 18 LEU H H 1 8.673 0.008 . 1 . 63 . A 18 LEU H . 25065 1 129 . 1 1 18 18 LEU HA H 1 4.226 0.002 . 1 . 155 . A 18 LEU HA . 25065 1 130 . 1 1 18 18 LEU HB2 H 1 1.239 0.015 . 2 . 491 . A 18 LEU HB2 . 25065 1 131 . 1 1 18 18 LEU HB3 H 1 2.065 0.011 . 2 . 490 . A 18 LEU HB3 . 25065 1 132 . 1 1 18 18 LEU HG H 1 2.079 0.003 . 1 . 820 . A 18 LEU HG . 25065 1 133 . 1 1 18 18 LEU HD11 H 1 0.836 0.009 . 2 . 580 . A 18 LEU HD11 . 25065 1 134 . 1 1 18 18 LEU HD12 H 1 0.836 0.009 . 2 . 580 . A 18 LEU HD12 . 25065 1 135 . 1 1 18 18 LEU HD13 H 1 0.836 0.009 . 2 . 580 . A 18 LEU HD13 . 25065 1 136 . 1 1 18 18 LEU HD21 H 1 0.698 0.01 . 2 . 579 . A 18 LEU HD21 . 25065 1 137 . 1 1 18 18 LEU HD22 H 1 0.698 0.01 . 2 . 579 . A 18 LEU HD22 . 25065 1 138 . 1 1 18 18 LEU HD23 H 1 0.698 0.01 . 2 . 579 . A 18 LEU HD23 . 25065 1 139 . 1 1 18 18 LEU CA C 13 57.699 0.100 . 1 . 236 . A 18 LEU CA . 25065 1 140 . 1 1 18 18 LEU CB C 13 42.382 0.09 . 1 . 240 . A 18 LEU CB . 25065 1 141 . 1 1 18 18 LEU CG C 13 25.940 0.037 . 1 . 578 . A 18 LEU CG . 25065 1 142 . 1 1 18 18 LEU CD1 C 13 23.089 0.053 . 2 . 1670 . A 18 LEU CD1 . 25065 1 143 . 1 1 18 18 LEU CD2 C 13 26.054 0.087 . 2 . 809 . A 18 LEU CD2 . 25065 1 144 . 1 1 19 19 TYR H H 1 9.180 0.010 . 1 . 65 . A 19 TYR H . 25065 1 145 . 1 1 19 19 TYR HA H 1 3.976 0.0 . 1 . 156 . A 19 TYR HA . 25065 1 146 . 1 1 19 19 TYR HB2 H 1 3.537 0.011 . 2 . 492 . A 19 TYR HB2 . 25065 1 147 . 1 1 19 19 TYR HB3 H 1 2.760 0.005 . 2 . 493 . A 19 TYR HB3 . 25065 1 148 . 1 1 19 19 TYR HD1 H 1 7.121 0.028 . 3 . 1881 . A 19 TYR HD1 . 25065 1 149 . 1 1 19 19 TYR HD2 H 1 7.121 0.028 . 3 . 1881 . A 19 TYR HD2 . 25065 1 150 . 1 1 19 19 TYR HE1 H 1 6.661 0.010 . 3 . 1880 . A 19 TYR HE1 . 25065 1 151 . 1 1 19 19 TYR HE2 H 1 6.661 0.010 . 3 . 1880 . A 19 TYR HE2 . 25065 1 152 . 1 1 19 19 TYR CB C 13 39.575 0.075 . 1 . 241 . A 19 TYR CB . 25065 1 153 . 1 1 20 20 ALA H H 1 7.772 0.025 . 1 . 49 . A 20 ALA H . 25065 1 154 . 1 1 20 20 ALA HA H 1 3.885 0.005 . 1 . 157 . A 20 ALA HA . 25065 1 155 . 1 1 20 20 ALA HB1 H 1 1.507 0.004 . 1 . 162 . A 20 ALA HB1 . 25065 1 156 . 1 1 20 20 ALA HB2 H 1 1.507 0.004 . 1 . 162 . A 20 ALA HB2 . 25065 1 157 . 1 1 20 20 ALA HB3 H 1 1.507 0.004 . 1 . 162 . A 20 ALA HB3 . 25065 1 158 . 1 1 20 20 ALA CA C 13 55.942 0.083 . 1 . 238 . A 20 ALA CA . 25065 1 159 . 1 1 20 20 ALA CB C 13 17.847 0.069 . 1 . 242 . A 20 ALA CB . 25065 1 160 . 1 1 21 21 GLU HA H 1 3.995 0.016 . 1 . 158 . A 21 GLU HA . 25065 1 161 . 1 1 21 21 GLU HB2 H 1 2.270 0.007 . 1 . 618 . A 21 GLU HB2 . 25065 1 162 . 1 1 21 21 GLU HB3 H 1 2.270 0.007 . 1 . 164 . A 21 GLU HB3 . 25065 1 163 . 1 1 21 21 GLU HG2 H 1 1.970 0.007 . 2 . 617 . A 21 GLU HG2 . 25065 1 164 . 1 1 21 21 GLU HG3 H 1 2.414 0.007 . 2 . 616 . A 21 GLU HG3 . 25065 1 165 . 1 1 21 21 GLU CA C 13 58.905 0.100 . 1 . 243 . A 21 GLU CA . 25065 1 166 . 1 1 21 21 GLU CB C 13 30.342 0.100 . 1 . 248 . A 21 GLU CB . 25065 1 167 . 1 1 21 21 GLU CG C 13 35.645 0.103 . 1 . 615 . A 21 GLU CG . 25065 1 168 . 1 1 22 22 ILE H H 1 8.299 0.012 . 1 . 25 . A 22 ILE H . 25065 1 169 . 1 1 22 22 ILE HA H 1 3.917 0.025 . 1 . 183 . A 22 ILE HA . 25065 1 170 . 1 1 22 22 ILE HB H 1 2.074 0.014 . 1 . 184 . A 22 ILE HB . 25065 1 171 . 1 1 22 22 ILE HG12 H 1 1.338 0.008 . 2 . 784 . A 22 ILE HG12 . 25065 1 172 . 1 1 22 22 ILE HG13 H 1 1.731 0.012 . 2 . 785 . A 22 ILE HG13 . 25065 1 173 . 1 1 22 22 ILE HG21 H 1 1.021 0.004 . 1 . 782 . A 22 ILE HG21 . 25065 1 174 . 1 1 22 22 ILE HG22 H 1 1.021 0.004 . 1 . 782 . A 22 ILE HG22 . 25065 1 175 . 1 1 22 22 ILE HG23 H 1 1.021 0.004 . 1 . 782 . A 22 ILE HG23 . 25065 1 176 . 1 1 22 22 ILE HD11 H 1 0.808 0.004 . 1 . 803 . A 22 ILE HD11 . 25065 1 177 . 1 1 22 22 ILE HD12 H 1 0.808 0.004 . 1 . 803 . A 22 ILE HD12 . 25065 1 178 . 1 1 22 22 ILE HD13 H 1 0.808 0.004 . 1 . 803 . A 22 ILE HD13 . 25065 1 179 . 1 1 22 22 ILE CA C 13 61.642 0.049 . 1 . 244 . A 22 ILE CA . 25065 1 180 . 1 1 22 22 ILE CB C 13 37.107 0.076 . 1 . 249 . A 22 ILE CB . 25065 1 181 . 1 1 22 22 ILE CG1 C 13 29.033 0.058 . 1 . 783 . A 22 ILE CG1 . 25065 1 182 . 1 1 22 22 ILE CG2 C 13 19.304 0.041 . 1 . 781 . A 22 ILE CG2 . 25065 1 183 . 1 1 22 22 ILE CD1 C 13 11.125 0.036 . 1 . 804 . A 22 ILE CD1 . 25065 1 184 . 1 1 23 23 LEU H H 1 8.477 0.019 . 1 . 43 . A 23 LEU H . 25065 1 185 . 1 1 23 23 LEU HA H 1 4.134 0.01 . 1 . 148 . A 23 LEU HA . 25065 1 186 . 1 1 23 23 LEU HB2 H 1 1.815 0.011 . 2 . 495 . A 23 LEU HB2 . 25065 1 187 . 1 1 23 23 LEU HB3 H 1 1.382 0.01 . 2 . 494 . A 23 LEU HB3 . 25065 1 188 . 1 1 23 23 LEU HG H 1 1.587 0.008 . 1 . 817 . A 23 LEU HG . 25065 1 189 . 1 1 23 23 LEU HD11 H 1 0.695 0.012 . 2 . 818 . A 23 LEU HD11 . 25065 1 190 . 1 1 23 23 LEU HD12 H 1 0.695 0.012 . 2 . 818 . A 23 LEU HD12 . 25065 1 191 . 1 1 23 23 LEU HD13 H 1 0.695 0.012 . 2 . 818 . A 23 LEU HD13 . 25065 1 192 . 1 1 23 23 LEU HD21 H 1 0.246 0.008 . 2 . 609 . A 23 LEU HD21 . 25065 1 193 . 1 1 23 23 LEU HD22 H 1 0.246 0.008 . 2 . 609 . A 23 LEU HD22 . 25065 1 194 . 1 1 23 23 LEU HD23 H 1 0.246 0.008 . 2 . 609 . A 23 LEU HD23 . 25065 1 195 . 1 1 23 23 LEU CA C 13 55.302 0.100 . 1 . 245 . A 23 LEU CA . 25065 1 196 . 1 1 23 23 LEU CB C 13 42.218 0.035 . 1 . 607 . A 23 LEU CB . 25065 1 197 . 1 1 23 23 LEU CG C 13 27.186 0.12 . 1 . 816 . A 23 LEU CG . 25065 1 198 . 1 1 23 23 LEU CD1 C 13 26.238 0.063 . 2 . 819 . A 23 LEU CD1 . 25065 1 199 . 1 1 23 23 LEU CD2 C 13 21.958 0.046 . 2 . 608 . A 23 LEU CD2 . 25065 1 200 . 1 1 24 24 GLY H H 1 7.853 0.010 . 1 . 111 . A 24 GLY H . 25065 1 201 . 1 1 24 24 GLY HA2 H 1 3.905 0.015 . 1 . 768 . A 24 GLY HA2 . 25065 1 202 . 1 1 24 24 GLY HA3 H 1 3.905 0.015 . 1 . 159 . A 24 GLY HA3 . 25065 1 203 . 1 1 24 24 GLY CA C 13 46.801 0.081 . 1 . 246 . A 24 GLY CA . 25065 1 204 . 1 1 25 25 VAL H H 1 7.349 0.007 . 1 . 78 . A 25 VAL H . 25065 1 205 . 1 1 25 25 VAL HA H 1 4.590 0.003 . 1 . 163 . A 25 VAL HA . 25065 1 206 . 1 1 25 25 VAL HB H 1 2.147 0.005 . 1 . 464 . A 25 VAL HB . 25065 1 207 . 1 1 25 25 VAL HG11 H 1 0.869 0.014 . 2 . 475 . A 25 VAL HG11 . 25065 1 208 . 1 1 25 25 VAL HG12 H 1 0.869 0.014 . 2 . 475 . A 25 VAL HG12 . 25065 1 209 . 1 1 25 25 VAL HG13 H 1 0.869 0.014 . 2 . 475 . A 25 VAL HG13 . 25065 1 210 . 1 1 25 25 VAL HG21 H 1 0.723 0.007 . 2 . 476 . A 25 VAL HG21 . 25065 1 211 . 1 1 25 25 VAL HG22 H 1 0.723 0.007 . 2 . 476 . A 25 VAL HG22 . 25065 1 212 . 1 1 25 25 VAL HG23 H 1 0.723 0.007 . 2 . 476 . A 25 VAL HG23 . 25065 1 213 . 1 1 25 25 VAL CB C 13 34.203 0.057 . 1 . 250 . A 25 VAL CB . 25065 1 214 . 1 1 25 25 VAL CG1 C 13 21.501 0.072 . 2 . 477 . A 25 VAL CG1 . 25065 1 215 . 1 1 25 25 VAL CG2 C 13 19.731 0.069 . 2 . 478 . A 25 VAL CG2 . 25065 1 216 . 1 1 26 26 GLU H H 1 8.416 0.012 . 1 . 90 . A 26 GLU H . 25065 1 217 . 1 1 26 26 GLU HA H 1 4.029 0.018 . 1 . 463 . A 26 GLU HA . 25065 1 218 . 1 1 26 26 GLU HB2 H 1 1.983 0.005 . 2 . 619 . A 26 GLU HB2 . 25065 1 219 . 1 1 26 26 GLU HB3 H 1 1.974 0.010 . 2 . 620 . A 26 GLU HB3 . 25065 1 220 . 1 1 26 26 GLU HG2 H 1 2.199 0.005 . 2 . 1827 . A 26 GLU HG2 . 25065 1 221 . 1 1 26 26 GLU HG3 H 1 2.302 0.006 . 2 . 1826 . A 26 GLU HG3 . 25065 1 222 . 1 1 26 26 GLU CA C 13 58.870 0.06 . 1 . 457 . A 26 GLU CA . 25065 1 223 . 1 1 26 26 GLU CB C 13 30.613 0.022 . 1 . 455 . A 26 GLU CB . 25065 1 224 . 1 1 26 26 GLU CG C 13 36.343 0.023 . 1 . 769 . A 26 GLU CG . 25065 1 225 . 1 1 27 27 ARG H H 1 7.729 0.015 . 1 . 80 . A 27 ARG H . 25065 1 226 . 1 1 27 27 ARG HA H 1 4.464 0.011 . 1 . 462 . A 27 ARG HA . 25065 1 227 . 1 1 27 27 ARG HB2 H 1 1.704 0.013 . 2 . 465 . A 27 ARG HB2 . 25065 1 228 . 1 1 27 27 ARG HB3 H 1 1.682 0.014 . 2 . 683 . A 27 ARG HB3 . 25065 1 229 . 1 1 27 27 ARG HG2 H 1 1.474 0.031 . 2 . 685 . A 27 ARG HG2 . 25065 1 230 . 1 1 27 27 ARG HG3 H 1 1.427 0.003 . 2 . 686 . A 27 ARG HG3 . 25065 1 231 . 1 1 27 27 ARG HD2 H 1 3.133 0.006 . 2 . 688 . A 27 ARG HD2 . 25065 1 232 . 1 1 27 27 ARG HD3 H 1 3.131 0.005 . 2 . 689 . A 27 ARG HD3 . 25065 1 233 . 1 1 27 27 ARG CB C 13 32.007 0.022 . 1 . 456 . A 27 ARG CB . 25065 1 234 . 1 1 27 27 ARG CG C 13 26.475 0.031 . 1 . 684 . A 27 ARG CG . 25065 1 235 . 1 1 27 27 ARG CD C 13 43.161 0.100 . 1 . 687 . A 27 ARG CD . 25065 1 236 . 1 1 28 28 VAL H H 1 8.344 0.015 . 1 . 146 . A 28 VAL H . 25065 1 237 . 1 1 28 28 VAL HA H 1 4.077 0.013 . 1 . 479 . A 28 VAL HA . 25065 1 238 . 1 1 28 28 VAL HB H 1 2.011 0.023 . 1 . 480 . A 28 VAL HB . 25065 1 239 . 1 1 28 28 VAL HG11 H 1 1.042 0.011 . 2 . 625 . A 28 VAL HG11 . 25065 1 240 . 1 1 28 28 VAL HG12 H 1 1.042 0.011 . 2 . 625 . A 28 VAL HG12 . 25065 1 241 . 1 1 28 28 VAL HG13 H 1 1.042 0.011 . 2 . 625 . A 28 VAL HG13 . 25065 1 242 . 1 1 28 28 VAL HG21 H 1 0.836 0.006 . 2 . 481 . A 28 VAL HG21 . 25065 1 243 . 1 1 28 28 VAL HG22 H 1 0.836 0.006 . 2 . 481 . A 28 VAL HG22 . 25065 1 244 . 1 1 28 28 VAL HG23 H 1 0.836 0.006 . 2 . 481 . A 28 VAL HG23 . 25065 1 245 . 1 1 28 28 VAL CA C 13 61.719 0.039 . 1 . 358 . A 28 VAL CA . 25065 1 246 . 1 1 28 28 VAL CB C 13 34.774 0.033 . 1 . 357 . A 28 VAL CB . 25065 1 247 . 1 1 28 28 VAL CG1 C 13 21.747 0.046 . 2 . 564 . A 28 VAL CG1 . 25065 1 248 . 1 1 28 28 VAL CG2 C 13 21.801 0.081 . 2 . 626 . A 28 VAL CG2 . 25065 1 249 . 1 1 29 29 GLY H H 1 9.223 0.004 . 1 . 134 . A 29 GLY H . 25065 1 250 . 1 1 29 29 GLY HA2 H 1 4.459 0.010 . 1 . 188 . A 29 GLY HA2 . 25065 1 251 . 1 1 30 30 VAL H H 1 8.155 0.014 . 1 . 118 . A 30 VAL H . 25065 1 252 . 1 1 30 30 VAL HA H 1 3.581 0.005 . 1 . 186 . A 30 VAL HA . 25065 1 253 . 1 1 30 30 VAL HB H 1 2.015 0.012 . 1 . 483 . A 30 VAL HB . 25065 1 254 . 1 1 30 30 VAL HG11 H 1 0.830 0.007 . 2 . 185 . A 30 VAL HG11 . 25065 1 255 . 1 1 30 30 VAL HG12 H 1 0.830 0.007 . 2 . 185 . A 30 VAL HG12 . 25065 1 256 . 1 1 30 30 VAL HG13 H 1 0.830 0.007 . 2 . 185 . A 30 VAL HG13 . 25065 1 257 . 1 1 30 30 VAL HG21 H 1 0.833 0.006 . 2 . 563 . A 30 VAL HG21 . 25065 1 258 . 1 1 30 30 VAL HG22 H 1 0.833 0.006 . 2 . 563 . A 30 VAL HG22 . 25065 1 259 . 1 1 30 30 VAL HG23 H 1 0.833 0.006 . 2 . 563 . A 30 VAL HG23 . 25065 1 260 . 1 1 30 30 VAL CA C 13 64.307 0.035 . 1 . 261 . A 30 VAL CA . 25065 1 261 . 1 1 30 30 VAL CB C 13 31.617 0.037 . 1 . 482 . A 30 VAL CB . 25065 1 262 . 1 1 30 30 VAL CG1 C 13 18.711 0.059 . 2 . 276 . A 30 VAL CG1 . 25065 1 263 . 1 1 30 30 VAL CG2 C 13 21.947 0.043 . 2 . 562 . A 30 VAL CG2 . 25065 1 264 . 1 1 31 31 ASP H H 1 8.149 0.010 . 1 . 194 . A 31 ASP H . 25065 1 265 . 1 1 31 31 ASP HA H 1 5.041 0.011 . 1 . 196 . A 31 ASP HA . 25065 1 266 . 1 1 31 31 ASP HB2 H 1 2.957 0.005 . 2 . 197 . A 31 ASP HB2 . 25065 1 267 . 1 1 31 31 ASP HB3 H 1 2.497 0.01 . 2 . 198 . A 31 ASP HB3 . 25065 1 268 . 1 1 31 31 ASP CB C 13 41.177 0.097 . 1 . 268 . A 31 ASP CB . 25065 1 269 . 1 1 32 32 ASP H H 1 7.289 0.019 . 1 . 117 . A 32 ASP H . 25065 1 270 . 1 1 32 32 ASP HA H 1 4.622 0.010 . 1 . 189 . A 32 ASP HA . 25065 1 271 . 1 1 32 32 ASP HB2 H 1 2.416 0.009 . 2 . 191 . A 32 ASP HB2 . 25065 1 272 . 1 1 32 32 ASP HB3 H 1 2.943 0.004 . 2 . 496 . A 32 ASP HB3 . 25065 1 273 . 1 1 32 32 ASP CB C 13 41.799 0.104 . 1 . 269 . A 32 ASP CB . 25065 1 274 . 1 1 33 33 ALA H H 1 8.885 0.010 . 1 . 59 . A 33 ALA H . 25065 1 275 . 1 1 33 33 ALA HA H 1 4.093 0.009 . 1 . 190 . A 33 ALA HA . 25065 1 276 . 1 1 33 33 ALA HB1 H 1 1.350 0.008 . 1 . 192 . A 33 ALA HB1 . 25065 1 277 . 1 1 33 33 ALA HB2 H 1 1.350 0.008 . 1 . 192 . A 33 ALA HB2 . 25065 1 278 . 1 1 33 33 ALA HB3 H 1 1.350 0.008 . 1 . 192 . A 33 ALA HB3 . 25065 1 279 . 1 1 33 33 ALA CA C 13 51.549 0.100 . 1 . 445 . A 33 ALA CA . 25065 1 280 . 1 1 33 33 ALA CB C 13 19.554 0.081 . 1 . 270 . A 33 ALA CB . 25065 1 281 . 1 1 34 34 PHE H H 1 8.409 0.006 . 1 . 76 . A 34 PHE H . 25065 1 282 . 1 1 34 34 PHE HA H 1 3.956 0.002 . 1 . 497 . A 34 PHE HA . 25065 1 283 . 1 1 34 34 PHE HB2 H 1 2.841 0.004 . 2 . 501 . A 34 PHE HB2 . 25065 1 284 . 1 1 34 34 PHE HB3 H 1 3.288 0.003 . 2 . 498 . A 34 PHE HB3 . 25065 1 285 . 1 1 34 34 PHE HD1 H 1 6.598 0.010 . 3 . 1882 . A 34 PHE HD1 . 25065 1 286 . 1 1 34 34 PHE HD2 H 1 6.598 0.010 . 3 . 1882 . A 34 PHE HD2 . 25065 1 287 . 1 1 34 34 PHE HZ H 1 6.827 0.010 . 1 . 1891 . A 34 PHE HZ . 25065 1 288 . 1 1 34 34 PHE CA C 13 62.655 0.039 . 1 . 446 . A 34 PHE CA . 25065 1 289 . 1 1 34 34 PHE CB C 13 40.196 0.083 . 1 . 444 . A 34 PHE CB . 25065 1 290 . 1 1 35 35 HIS HB3 H 1 3.151 0.010 . 1 . 499 . A 35 HIS HB3 . 25065 1 291 . 1 1 36 36 ASP HA H 1 4.494 0.010 . 1 . 165 . A 36 ASP HA . 25065 1 292 . 1 1 36 36 ASP HB2 H 1 2.718 0.024 . 1 . 750 . A 36 ASP HB2 . 25065 1 293 . 1 1 36 36 ASP HB3 H 1 2.718 0.024 . 1 . 500 . A 36 ASP HB3 . 25065 1 294 . 1 1 36 36 ASP CB C 13 40.185 0.087 . 1 . 297 . A 36 ASP CB . 25065 1 295 . 1 1 37 37 LEU H H 1 7.059 0.021 . 1 . 53 . A 37 LEU H . 25065 1 296 . 1 1 37 37 LEU HA H 1 4.347 0.010 . 1 . 166 . A 37 LEU HA . 25065 1 297 . 1 1 37 37 LEU HB2 H 1 1.545 0.023 . 2 . 180 . A 37 LEU HB2 . 25065 1 298 . 1 1 37 37 LEU HB3 H 1 1.768 0.026 . 2 . 502 . A 37 LEU HB3 . 25065 1 299 . 1 1 37 37 LEU HG H 1 1.751 0.024 . 1 . 810 . A 37 LEU HG . 25065 1 300 . 1 1 37 37 LEU HD11 H 1 0.942 0.013 . 2 . 585 . A 37 LEU HD11 . 25065 1 301 . 1 1 37 37 LEU HD12 H 1 0.942 0.013 . 2 . 585 . A 37 LEU HD12 . 25065 1 302 . 1 1 37 37 LEU HD13 H 1 0.942 0.013 . 2 . 585 . A 37 LEU HD13 . 25065 1 303 . 1 1 37 37 LEU HD21 H 1 0.910 0.008 . 2 . 587 . A 37 LEU HD21 . 25065 1 304 . 1 1 37 37 LEU HD22 H 1 0.910 0.008 . 2 . 587 . A 37 LEU HD22 . 25065 1 305 . 1 1 37 37 LEU HD23 H 1 0.910 0.008 . 2 . 587 . A 37 LEU HD23 . 25065 1 306 . 1 1 37 37 LEU CB C 13 43.535 0.015 . 1 . 298 . A 37 LEU CB . 25065 1 307 . 1 1 37 37 LEU CG C 13 26.828 0.100 . 1 . 1659 . A 37 LEU CG . 25065 1 308 . 1 1 37 37 LEU CD1 C 13 26.685 0.059 . 2 . 584 . A 37 LEU CD1 . 25065 1 309 . 1 1 37 37 LEU CD2 C 13 23.378 0.100 . 2 . 586 . A 37 LEU CD2 . 25065 1 310 . 1 1 38 38 GLY H H 1 7.451 0.010 . 1 . 27 . A 38 GLY H . 25065 1 311 . 1 1 38 38 GLY HA2 H 1 3.635 0.003 . 2 . 174 . A 38 GLY HA2 . 25065 1 312 . 1 1 38 38 GLY HA3 H 1 4.177 0.01 . 2 . 167 . A 38 GLY HA3 . 25065 1 313 . 1 1 38 38 GLY CA C 13 44.575 0.024 . 1 . 296 . A 38 GLY CA . 25065 1 314 . 1 1 39 39 GLY H H 1 7.624 0.002 . 1 . 103 . A 39 GLY H . 25065 1 315 . 1 1 39 39 GLY HA2 H 1 2.116 0.01 . 2 . 179 . A 39 GLY HA2 . 25065 1 316 . 1 1 39 39 GLY HA3 H 1 3.026 0.007 . 2 . 178 . A 39 GLY HA3 . 25065 1 317 . 1 1 39 39 GLY CA C 13 46.469 0.087 . 1 . 295 . A 39 GLY CA . 25065 1 318 . 1 1 40 40 SER H H 1 6.796 0.016 . 1 . 45 . A 40 SER H . 25065 1 319 . 1 1 40 40 SER HA H 1 4.936 0.010 . 1 . 307 . A 40 SER HA . 25065 1 320 . 1 1 40 40 SER HB2 H 1 4.403 0.010 . 2 . 582 . A 40 SER HB2 . 25065 1 321 . 1 1 40 40 SER HB3 H 1 4.012 0.010 . 2 . 746 . A 40 SER HB3 . 25065 1 322 . 1 1 40 40 SER CB C 13 66.690 0.100 . 1 . 301 . A 40 SER CB . 25065 1 323 . 1 1 42 42 ALA HA H 1 4.194 0.010 . 1 . 628 . A 42 ALA HA . 25065 1 324 . 1 1 42 42 ALA HB1 H 1 1.429 0.010 . 1 . 506 . A 42 ALA HB1 . 25065 1 325 . 1 1 42 42 ALA HB2 H 1 1.429 0.010 . 1 . 506 . A 42 ALA HB2 . 25065 1 326 . 1 1 42 42 ALA HB3 H 1 1.429 0.010 . 1 . 506 . A 42 ALA HB3 . 25065 1 327 . 1 1 42 42 ALA CB C 13 18.306 0.100 . 1 . 545 . A 42 ALA CB . 25065 1 328 . 1 1 43 43 LEU HA H 1 4.163 0.006 . 1 . 503 . A 43 LEU HA . 25065 1 329 . 1 1 43 43 LEU HB2 H 1 1.508 0.008 . 2 . 505 . A 43 LEU HB2 . 25065 1 330 . 1 1 43 43 LEU HB3 H 1 1.823 0.017 . 2 . 504 . A 43 LEU HB3 . 25065 1 331 . 1 1 43 43 LEU HG H 1 1.745 0.005 . 1 . 1833 . A 43 LEU HG . 25065 1 332 . 1 1 43 43 LEU HD11 H 1 0.964 0.019 . 2 . 591 . A 43 LEU HD11 . 25065 1 333 . 1 1 43 43 LEU HD12 H 1 0.964 0.019 . 2 . 591 . A 43 LEU HD12 . 25065 1 334 . 1 1 43 43 LEU HD13 H 1 0.964 0.019 . 2 . 591 . A 43 LEU HD13 . 25065 1 335 . 1 1 43 43 LEU HD21 H 1 0.921 0.005 . 2 . 590 . A 43 LEU HD21 . 25065 1 336 . 1 1 43 43 LEU HD22 H 1 0.921 0.005 . 2 . 590 . A 43 LEU HD22 . 25065 1 337 . 1 1 43 43 LEU HD23 H 1 0.921 0.005 . 2 . 590 . A 43 LEU HD23 . 25065 1 338 . 1 1 43 43 LEU CB C 13 41.833 0.122 . 1 . 542 . A 43 LEU CB . 25065 1 339 . 1 1 43 43 LEU CG C 13 27.120 0.100 . 1 . 1832 . A 43 LEU CG . 25065 1 340 . 1 1 43 43 LEU CD1 C 13 25.635 0.031 . 2 . 588 . A 43 LEU CD1 . 25065 1 341 . 1 1 43 43 LEU CD2 C 13 22.864 0.048 . 2 . 589 . A 43 LEU CD2 . 25065 1 342 . 1 1 44 44 ALA H H 1 8.864 0.012 . 1 . 19 . A 44 ALA H . 25065 1 343 . 1 1 44 44 ALA HA H 1 3.612 0.014 . 1 . 175 . A 44 ALA HA . 25065 1 344 . 1 1 44 44 ALA HB1 H 1 1.464 0.013 . 1 . 181 . A 44 ALA HB1 . 25065 1 345 . 1 1 44 44 ALA HB2 H 1 1.464 0.013 . 1 . 181 . A 44 ALA HB2 . 25065 1 346 . 1 1 44 44 ALA HB3 H 1 1.464 0.013 . 1 . 181 . A 44 ALA HB3 . 25065 1 347 . 1 1 44 44 ALA CA C 13 54.838 0.095 . 1 . 312 . A 44 ALA CA . 25065 1 348 . 1 1 44 44 ALA CB C 13 18.153 0.053 . 1 . 311 . A 44 ALA CB . 25065 1 349 . 1 1 45 45 MET H H 1 7.669 0.005 . 1 . 93 . A 45 MET H . 25065 1 350 . 1 1 45 45 MET HA H 1 4.200 0.006 . 1 . 168 . A 45 MET HA . 25065 1 351 . 1 1 45 45 MET HB2 H 1 2.128 0.008 . 2 . 1751 . A 45 MET HB2 . 25065 1 352 . 1 1 45 45 MET HB3 H 1 2.222 0.038 . 2 . 630 . A 45 MET HB3 . 25065 1 353 . 1 1 45 45 MET HG2 H 1 2.709 0.016 . 2 . 823 . A 45 MET HG2 . 25065 1 354 . 1 1 45 45 MET HG3 H 1 2.778 0.023 . 2 . 822 . A 45 MET HG3 . 25065 1 355 . 1 1 45 45 MET HE1 H 1 2.106 0.017 . 1 . 1683 . A 45 MET HE1 . 25065 1 356 . 1 1 45 45 MET HE2 H 1 2.106 0.017 . 1 . 1683 . A 45 MET HE2 . 25065 1 357 . 1 1 45 45 MET HE3 H 1 2.106 0.017 . 1 . 1683 . A 45 MET HE3 . 25065 1 358 . 1 1 45 45 MET CA C 13 58.019 0.100 . 1 . 313 . A 45 MET CA . 25065 1 359 . 1 1 45 45 MET CB C 13 31.141 0.086 . 1 . 629 . A 45 MET CB . 25065 1 360 . 1 1 45 45 MET CG C 13 31.995 0.092 . 1 . 821 . A 45 MET CG . 25065 1 361 . 1 1 45 45 MET CE C 13 17.391 0.100 . 1 . 1682 . A 45 MET CE . 25065 1 362 . 1 1 46 46 ARG H H 1 7.239 0.010 . 1 . 128 . A 46 ARG H . 25065 1 363 . 1 1 46 46 ARG HA H 1 4.187 0.013 . 1 . 321 . A 46 ARG HA . 25065 1 364 . 1 1 46 46 ARG HB2 H 1 2.047 0.005 . 1 . 695 . A 46 ARG HB2 . 25065 1 365 . 1 1 46 46 ARG HB3 H 1 2.047 0.005 . 1 . 507 . A 46 ARG HB3 . 25065 1 366 . 1 1 46 46 ARG HG2 H 1 1.853 0.004 . 2 . 698 . A 46 ARG HG2 . 25065 1 367 . 1 1 46 46 ARG HG3 H 1 1.740 0.005 . 2 . 697 . A 46 ARG HG3 . 25065 1 368 . 1 1 46 46 ARG HD2 H 1 3.277 0.004 . 2 . 700 . A 46 ARG HD2 . 25065 1 369 . 1 1 46 46 ARG HD3 H 1 3.203 0.007 . 2 . 701 . A 46 ARG HD3 . 25065 1 370 . 1 1 46 46 ARG CB C 13 29.748 0.055 . 1 . 310 . A 46 ARG CB . 25065 1 371 . 1 1 46 46 ARG CG C 13 27.114 0.053 . 1 . 696 . A 46 ARG CG . 25065 1 372 . 1 1 46 46 ARG CD C 13 43.476 0.072 . 1 . 699 . A 46 ARG CD . 25065 1 373 . 1 1 47 47 LEU H H 1 8.227 0.006 . 1 . 132 . A 47 LEU H . 25065 1 374 . 1 1 47 47 LEU HA H 1 3.914 0.010 . 1 . 322 . A 47 LEU HA . 25065 1 375 . 1 1 47 47 LEU HB2 H 1 1.910 0.016 . 2 . 508 . A 47 LEU HB2 . 25065 1 376 . 1 1 47 47 LEU HB3 H 1 1.231 0.02 . 2 . 509 . A 47 LEU HB3 . 25065 1 377 . 1 1 47 47 LEU HG H 1 1.295 0.022 . 1 . 825 . A 47 LEU HG . 25065 1 378 . 1 1 47 47 LEU HD11 H 1 0.171 0.007 . 2 . 593 . A 47 LEU HD11 . 25065 1 379 . 1 1 47 47 LEU HD12 H 1 0.171 0.007 . 2 . 593 . A 47 LEU HD12 . 25065 1 380 . 1 1 47 47 LEU HD13 H 1 0.171 0.007 . 2 . 593 . A 47 LEU HD13 . 25065 1 381 . 1 1 47 47 LEU HD21 H 1 0.765 0.005 . 2 . 1691 . A 47 LEU HD21 . 25065 1 382 . 1 1 47 47 LEU HD22 H 1 0.765 0.005 . 2 . 1691 . A 47 LEU HD22 . 25065 1 383 . 1 1 47 47 LEU HD23 H 1 0.765 0.005 . 2 . 1691 . A 47 LEU HD23 . 25065 1 384 . 1 1 47 47 LEU CB C 13 41.255 0.032 . 1 . 309 . A 47 LEU CB . 25065 1 385 . 1 1 47 47 LEU CG C 13 26.918 0.072 . 1 . 824 . A 47 LEU CG . 25065 1 386 . 1 1 47 47 LEU CD1 C 13 26.597 0.074 . 2 . 592 . A 47 LEU CD1 . 25065 1 387 . 1 1 47 47 LEU CD2 C 13 23.535 0.039 . 2 . 1690 . A 47 LEU CD2 . 25065 1 388 . 1 1 48 48 ILE H H 1 8.534 0.015 . 1 . 67 . A 48 ILE H . 25065 1 389 . 1 1 48 48 ILE HA H 1 3.552 0.007 . 1 . 176 . A 48 ILE HA . 25065 1 390 . 1 1 48 48 ILE HB H 1 1.993 0.01 . 1 . 510 . A 48 ILE HB . 25065 1 391 . 1 1 48 48 ILE HG12 H 1 1.284 0.007 . 2 . 791 . A 48 ILE HG12 . 25065 1 392 . 1 1 48 48 ILE HG13 H 1 1.508 0.006 . 2 . 790 . A 48 ILE HG13 . 25065 1 393 . 1 1 48 48 ILE HG21 H 1 1.023 0.016 . 1 . 787 . A 48 ILE HG21 . 25065 1 394 . 1 1 48 48 ILE HG22 H 1 1.023 0.016 . 1 . 787 . A 48 ILE HG22 . 25065 1 395 . 1 1 48 48 ILE HG23 H 1 1.023 0.016 . 1 . 787 . A 48 ILE HG23 . 25065 1 396 . 1 1 48 48 ILE HD11 H 1 0.733 0.004 . 1 . 788 . A 48 ILE HD11 . 25065 1 397 . 1 1 48 48 ILE HD12 H 1 0.733 0.004 . 1 . 788 . A 48 ILE HD12 . 25065 1 398 . 1 1 48 48 ILE HD13 H 1 0.733 0.004 . 1 . 788 . A 48 ILE HD13 . 25065 1 399 . 1 1 48 48 ILE CA C 13 65.226 0.053 . 1 . 315 . A 48 ILE CA . 25065 1 400 . 1 1 48 48 ILE CB C 13 37.672 0.125 . 1 . 308 . A 48 ILE CB . 25065 1 401 . 1 1 48 48 ILE CG1 C 13 29.938 0.107 . 1 . 789 . A 48 ILE CG1 . 25065 1 402 . 1 1 48 48 ILE CG2 C 13 17.442 0.06 . 1 . 786 . A 48 ILE CG2 . 25065 1 403 . 1 1 48 48 ILE CD1 C 13 12.756 0.058 . 1 . 1660 . A 48 ILE CD1 . 25065 1 404 . 1 1 49 49 ALA H H 1 7.620 0.001 . 1 . 126 . A 49 ALA H . 25065 1 405 . 1 1 49 49 ALA HA H 1 4.199 0.003 . 1 . 169 . A 49 ALA HA . 25065 1 406 . 1 1 49 49 ALA HB1 H 1 1.558 0.011 . 1 . 182 . A 49 ALA HB1 . 25065 1 407 . 1 1 49 49 ALA HB2 H 1 1.558 0.011 . 1 . 182 . A 49 ALA HB2 . 25065 1 408 . 1 1 49 49 ALA HB3 H 1 1.558 0.011 . 1 . 182 . A 49 ALA HB3 . 25065 1 409 . 1 1 49 49 ALA CB C 13 17.884 0.094 . 1 . 334 . A 49 ALA CB . 25065 1 410 . 1 1 50 50 ARG H H 1 7.973 0.010 . 1 . 51 . A 50 ARG H . 25065 1 411 . 1 1 50 50 ARG HA H 1 4.240 0.005 . 1 . 170 . A 50 ARG HA . 25065 1 412 . 1 1 50 50 ARG HB2 H 1 1.929 0.015 . 2 . 754 . A 50 ARG HB2 . 25065 1 413 . 1 1 50 50 ARG HB3 H 1 2.035 0.010 . 2 . 755 . A 50 ARG HB3 . 25065 1 414 . 1 1 50 50 ARG HG2 H 1 0.856 0.003 . 2 . 1680 . A 50 ARG HG2 . 25065 1 415 . 1 1 50 50 ARG HG3 H 1 0.728 0.009 . 2 . 1681 . A 50 ARG HG3 . 25065 1 416 . 1 1 50 50 ARG HD2 H 1 3.465 0.007 . 2 . 1677 . A 50 ARG HD2 . 25065 1 417 . 1 1 50 50 ARG HD3 H 1 3.146 0.012 . 2 . 1679 . A 50 ARG HD3 . 25065 1 418 . 1 1 50 50 ARG CG C 13 23.747 0.103 . 1 . 1676 . A 50 ARG CG . 25065 1 419 . 1 1 50 50 ARG CD C 13 39.816 0.096 . 1 . 1678 . A 50 ARG CD . 25065 1 420 . 1 1 51 51 ILE H H 1 8.862 0.004 . 1 . 23 . A 51 ILE H . 25065 1 421 . 1 1 51 51 ILE HA H 1 3.368 0.002 . 1 . 177 . A 51 ILE HA . 25065 1 422 . 1 1 51 51 ILE HB H 1 1.999 0.004 . 1 . 512 . A 51 ILE HB . 25065 1 423 . 1 1 51 51 ILE HG12 H 1 1.933 0.009 . 2 . 813 . A 51 ILE HG12 . 25065 1 424 . 1 1 51 51 ILE HG13 H 1 0.639 0.002 . 2 . 812 . A 51 ILE HG13 . 25065 1 425 . 1 1 51 51 ILE HG21 H 1 0.850 0.002 . 1 . 793 . A 51 ILE HG21 . 25065 1 426 . 1 1 51 51 ILE HG22 H 1 0.850 0.002 . 1 . 793 . A 51 ILE HG22 . 25065 1 427 . 1 1 51 51 ILE HG23 H 1 0.850 0.002 . 1 . 793 . A 51 ILE HG23 . 25065 1 428 . 1 1 51 51 ILE HD11 H 1 0.652 0.008 . 1 . 815 . A 51 ILE HD11 . 25065 1 429 . 1 1 51 51 ILE HD12 H 1 0.652 0.008 . 1 . 815 . A 51 ILE HD12 . 25065 1 430 . 1 1 51 51 ILE HD13 H 1 0.652 0.008 . 1 . 815 . A 51 ILE HD13 . 25065 1 431 . 1 1 51 51 ILE CA C 13 66.422 0.034 . 1 . 332 . A 51 ILE CA . 25065 1 432 . 1 1 51 51 ILE CB C 13 37.825 0.100 . 1 . 336 . A 51 ILE CB . 25065 1 433 . 1 1 51 51 ILE CG2 C 13 17.169 0.100 . 1 . 792 . A 51 ILE CG2 . 25065 1 434 . 1 1 51 51 ILE CD1 C 13 14.484 0.024 . 1 . 814 . A 51 ILE CD1 . 25065 1 435 . 1 1 52 52 ARG H H 1 7.861 0.011 . 1 . 101 . A 52 ARG H . 25065 1 436 . 1 1 52 52 ARG HA H 1 4.061 0.002 . 1 . 171 . A 52 ARG HA . 25065 1 437 . 1 1 52 52 ARG HB2 H 1 1.921 0.010 . 2 . 828 . A 52 ARG HB2 . 25065 1 438 . 1 1 52 52 ARG HB3 H 1 2.003 0.010 . 2 . 827 . A 52 ARG HB3 . 25065 1 439 . 1 1 52 52 ARG HG2 H 1 1.482 0.010 . 2 . 832 . A 52 ARG HG2 . 25065 1 440 . 1 1 52 52 ARG HG3 H 1 1.516 0.006 . 2 . 833 . A 52 ARG HG3 . 25065 1 441 . 1 1 52 52 ARG HD2 H 1 3.061 0.011 . 1 . 830 . A 52 ARG HD2 . 25065 1 442 . 1 1 52 52 ARG CA C 13 59.614 0.100 . 1 . 333 . A 52 ARG CA . 25065 1 443 . 1 1 52 52 ARG CB C 13 29.519 0.100 . 1 . 826 . A 52 ARG CB . 25065 1 444 . 1 1 52 52 ARG CG C 13 27.271 0.054 . 1 . 831 . A 52 ARG CG . 25065 1 445 . 1 1 52 52 ARG CD C 13 43.241 0.100 . 1 . 829 . A 52 ARG CD . 25065 1 446 . 1 1 53 53 GLU H H 1 7.847 0.002 . 1 . 55 . A 53 GLU H . 25065 1 447 . 1 1 53 53 GLU HA H 1 3.969 0.004 . 1 . 173 . A 53 GLU HA . 25065 1 448 . 1 1 53 53 GLU HB2 H 1 2.267 0.004 . 2 . 206 . A 53 GLU HB2 . 25065 1 449 . 1 1 53 53 GLU HB3 H 1 2.076 0.007 . 2 . 511 . A 53 GLU HB3 . 25065 1 450 . 1 1 53 53 GLU HG2 H 1 2.266 0.004 . 2 . 623 . A 53 GLU HG2 . 25065 1 451 . 1 1 53 53 GLU HG3 H 1 2.523 0.003 . 2 . 1696 . A 53 GLU HG3 . 25065 1 452 . 1 1 53 53 GLU CA C 13 59.311 0.15 . 1 . 345 . A 53 GLU CA . 25065 1 453 . 1 1 53 53 GLU CB C 13 30.277 0.065 . 1 . 621 . A 53 GLU CB . 25065 1 454 . 1 1 53 53 GLU CG C 13 36.114 0.092 . 1 . 622 . A 53 GLU CG . 25065 1 455 . 1 1 54 54 GLU H H 1 8.514 0.013 . 1 . 120 . A 54 GLU H . 25065 1 456 . 1 1 54 54 GLU HA H 1 4.338 0.01 . 1 . 202 . A 54 GLU HA . 25065 1 457 . 1 1 54 54 GLU HB2 H 1 1.781 0.008 . 2 . 205 . A 54 GLU HB2 . 25065 1 458 . 1 1 54 54 GLU HB3 H 1 2.156 0.014 . 2 . 513 . A 54 GLU HB3 . 25065 1 459 . 1 1 54 54 GLU HG2 H 1 2.312 0.014 . 2 . 844 . A 54 GLU HG2 . 25065 1 460 . 1 1 54 54 GLU HG3 H 1 2.547 0.009 . 2 . 845 . A 54 GLU HG3 . 25065 1 461 . 1 1 54 54 GLU CB C 13 30.642 0.058 . 1 . 350 . A 54 GLU CB . 25065 1 462 . 1 1 54 54 GLU CG C 13 35.470 0.074 . 1 . 843 . A 54 GLU CG . 25065 1 463 . 1 1 55 55 LEU H H 1 8.658 0.012 . 1 . 99 . A 55 LEU H . 25065 1 464 . 1 1 55 55 LEU HA H 1 4.680 0.002 . 1 . 351 . A 55 LEU HA . 25065 1 465 . 1 1 55 55 LEU HB2 H 1 1.928 0.005 . 2 . 204 . A 55 LEU HB2 . 25065 1 466 . 1 1 55 55 LEU HB3 H 1 1.592 0.007 . 2 . 514 . A 55 LEU HB3 . 25065 1 467 . 1 1 55 55 LEU HG H 1 1.514 0.001 . 1 . 596 . A 55 LEU HG . 25065 1 468 . 1 1 55 55 LEU HD11 H 1 0.901 0.007 . 2 . 1669 . A 55 LEU HD11 . 25065 1 469 . 1 1 55 55 LEU HD12 H 1 0.901 0.007 . 2 . 1669 . A 55 LEU HD12 . 25065 1 470 . 1 1 55 55 LEU HD13 H 1 0.901 0.007 . 2 . 1669 . A 55 LEU HD13 . 25065 1 471 . 1 1 55 55 LEU HD21 H 1 0.831 0.009 . 2 . 594 . A 55 LEU HD21 . 25065 1 472 . 1 1 55 55 LEU HD22 H 1 0.831 0.009 . 2 . 594 . A 55 LEU HD22 . 25065 1 473 . 1 1 55 55 LEU HD23 H 1 0.831 0.009 . 2 . 594 . A 55 LEU HD23 . 25065 1 474 . 1 1 55 55 LEU CB C 13 43.328 0.100 . 1 . 349 . A 55 LEU CB . 25065 1 475 . 1 1 55 55 LEU CD1 C 13 23.510 0.100 . 2 . 1667 . A 55 LEU CD1 . 25065 1 476 . 1 1 55 55 LEU CD2 C 13 25.925 0.068 . 2 . 1668 . A 55 LEU CD2 . 25065 1 477 . 1 1 56 56 GLY H H 1 7.693 0.025 . 1 . 113 . A 56 GLY H . 25065 1 478 . 1 1 56 56 GLY HA2 H 1 3.960 0.010 . 1 . 352 . A 56 GLY HA2 . 25065 1 479 . 1 1 56 56 GLY HA3 H 1 3.960 0.010 . 1 . 1697 . A 56 GLY HA3 . 25065 1 480 . 1 1 56 56 GLY CA C 13 46.596 0.100 . 1 . 348 . A 56 GLY CA . 25065 1 481 . 1 1 57 57 VAL H H 1 6.534 0.002 . 1 . 199 . A 57 VAL H . 25065 1 482 . 1 1 57 57 VAL HA H 1 4.417 0.003 . 1 . 200 . A 57 VAL HA . 25065 1 483 . 1 1 57 57 VAL HB H 1 1.680 0.005 . 1 . 203 . A 57 VAL HB . 25065 1 484 . 1 1 57 57 VAL HG11 H 1 0.765 0.017 . 2 . 565 . A 57 VAL HG11 . 25065 1 485 . 1 1 57 57 VAL HG12 H 1 0.765 0.017 . 2 . 565 . A 57 VAL HG12 . 25065 1 486 . 1 1 57 57 VAL HG13 H 1 0.765 0.017 . 2 . 565 . A 57 VAL HG13 . 25065 1 487 . 1 1 57 57 VAL HG21 H 1 0.739 0.005 . 2 . 847 . A 57 VAL HG21 . 25065 1 488 . 1 1 57 57 VAL HG22 H 1 0.739 0.005 . 2 . 847 . A 57 VAL HG22 . 25065 1 489 . 1 1 57 57 VAL HG23 H 1 0.739 0.005 . 2 . 847 . A 57 VAL HG23 . 25065 1 490 . 1 1 57 57 VAL CB C 13 35.473 0.046 . 1 . 381 . A 57 VAL CB . 25065 1 491 . 1 1 57 57 VAL CG1 C 13 21.361 0.062 . 2 . 566 . A 57 VAL CG1 . 25065 1 492 . 1 1 57 57 VAL CG2 C 13 20.021 0.081 . 2 . 846 . A 57 VAL CG2 . 25065 1 493 . 1 1 58 58 ASP H H 1 8.555 0.007 . 1 . 88 . A 58 ASP H . 25065 1 494 . 1 1 58 58 ASP HA H 1 4.675 0.002 . 1 . 387 . A 58 ASP HA . 25065 1 495 . 1 1 58 58 ASP HB2 H 1 2.556 0.007 . 2 . 388 . A 58 ASP HB2 . 25065 1 496 . 1 1 58 58 ASP HB3 H 1 2.409 0.002 . 2 . 389 . A 58 ASP HB3 . 25065 1 497 . 1 1 58 58 ASP CB C 13 41.821 0.079 . 1 . 382 . A 58 ASP CB . 25065 1 498 . 1 1 59 59 LEU H H 1 8.395 0.002 . 1 . 515 . A 59 LEU H . 25065 1 499 . 1 1 59 59 LEU HA H 1 4.537 0.013 . 1 . 516 . A 59 LEU HA . 25065 1 500 . 1 1 59 59 LEU HB2 H 1 1.077 0.018 . 2 . 849 . A 59 LEU HB2 . 25065 1 501 . 1 1 59 59 LEU HB3 H 1 1.746 0.013 . 2 . 848 . A 59 LEU HB3 . 25065 1 502 . 1 1 59 59 LEU HG H 1 1.416 0.009 . 1 . 855 . A 59 LEU HG . 25065 1 503 . 1 1 59 59 LEU HD11 H 1 0.640 0.012 . 2 . 853 . A 59 LEU HD11 . 25065 1 504 . 1 1 59 59 LEU HD12 H 1 0.640 0.012 . 2 . 853 . A 59 LEU HD12 . 25065 1 505 . 1 1 59 59 LEU HD13 H 1 0.640 0.012 . 2 . 853 . A 59 LEU HD13 . 25065 1 506 . 1 1 59 59 LEU HD21 H 1 0.673 0.018 . 2 . 851 . A 59 LEU HD21 . 25065 1 507 . 1 1 59 59 LEU HD22 H 1 0.673 0.018 . 2 . 851 . A 59 LEU HD22 . 25065 1 508 . 1 1 59 59 LEU HD23 H 1 0.673 0.018 . 2 . 851 . A 59 LEU HD23 . 25065 1 509 . 1 1 59 59 LEU CB C 13 44.310 0.047 . 1 . 385 . A 59 LEU CB . 25065 1 510 . 1 1 59 59 LEU CG C 13 26.045 0.100 . 1 . 854 . A 59 LEU CG . 25065 1 511 . 1 1 59 59 LEU CD1 C 13 26.878 0.052 . 2 . 852 . A 59 LEU CD1 . 25065 1 512 . 1 1 59 59 LEU CD2 C 13 24.468 0.071 . 2 . 850 . A 59 LEU CD2 . 25065 1 513 . 1 1 60 60 PRO HA H 1 4.418 0.010 . 1 . 553 . A 60 PRO HA . 25065 1 514 . 1 1 60 60 PRO HB2 H 1 2.424 0.010 . 2 . 554 . A 60 PRO HB2 . 25065 1 515 . 1 1 60 60 PRO HB3 H 1 1.758 0.010 . 2 . 624 . A 60 PRO HB3 . 25065 1 516 . 1 1 60 60 PRO HG2 H 1 1.947 0.010 . 2 . 857 . A 60 PRO HG2 . 25065 1 517 . 1 1 60 60 PRO HG3 H 1 1.941 0.010 . 2 . 856 . A 60 PRO HG3 . 25065 1 518 . 1 1 60 60 PRO HD2 H 1 3.319 0.003 . 2 . 860 . A 60 PRO HD2 . 25065 1 519 . 1 1 60 60 PRO HD3 H 1 3.846 0.017 . 2 . 859 . A 60 PRO HD3 . 25065 1 520 . 1 1 60 60 PRO CB C 13 32.391 0.100 . 1 . 631 . A 60 PRO CB . 25065 1 521 . 1 1 60 60 PRO CD C 13 50.995 0.078 . 1 . 858 . A 60 PRO CD . 25065 1 522 . 1 1 61 61 ILE H H 1 8.748 0.0 . 1 . 548 . A 61 ILE H . 25065 1 523 . 1 1 61 61 ILE HA H 1 3.635 0.007 . 1 . 1835 . A 61 ILE HA . 25065 1 524 . 1 1 61 61 ILE HB H 1 1.751 0.004 . 1 . 555 . A 61 ILE HB . 25065 1 525 . 1 1 61 61 ILE HG12 H 1 1.278 0.007 . 2 . 800 . A 61 ILE HG12 . 25065 1 526 . 1 1 61 61 ILE HG13 H 1 1.015 0.010 . 2 . 795 . A 61 ILE HG13 . 25065 1 527 . 1 1 61 61 ILE HG21 H 1 0.913 0.028 . 1 . 799 . A 61 ILE HG21 . 25065 1 528 . 1 1 61 61 ILE HG22 H 1 0.913 0.028 . 1 . 799 . A 61 ILE HG22 . 25065 1 529 . 1 1 61 61 ILE HG23 H 1 0.913 0.028 . 1 . 799 . A 61 ILE HG23 . 25065 1 530 . 1 1 61 61 ILE HD11 H 1 0.864 0.006 . 1 . 797 . A 61 ILE HD11 . 25065 1 531 . 1 1 61 61 ILE HD12 H 1 0.864 0.006 . 1 . 797 . A 61 ILE HD12 . 25065 1 532 . 1 1 61 61 ILE HD13 H 1 0.864 0.006 . 1 . 797 . A 61 ILE HD13 . 25065 1 533 . 1 1 61 61 ILE CB C 13 37.572 0.077 . 1 . 632 . A 61 ILE CB . 25065 1 534 . 1 1 61 61 ILE CG1 C 13 29.674 0.134 . 1 . 794 . A 61 ILE CG1 . 25065 1 535 . 1 1 61 61 ILE CG2 C 13 16.609 0.024 . 1 . 798 . A 61 ILE CG2 . 25065 1 536 . 1 1 61 61 ILE CD1 C 13 14.384 0.082 . 1 . 796 . A 61 ILE CD1 . 25065 1 537 . 1 1 62 62 ARG H H 1 8.419 0.002 . 1 . 15 . A 62 ARG H . 25065 1 538 . 1 1 62 62 ARG HA H 1 3.995 0.010 . 1 . 404 . A 62 ARG HA . 25065 1 539 . 1 1 62 62 ARG HB2 H 1 1.769 0.01 . 1 . 753 . A 62 ARG HB2 . 25065 1 540 . 1 1 62 62 ARG HB3 H 1 1.769 0.01 . 1 . 521 . A 62 ARG HB3 . 25065 1 541 . 1 1 62 62 ARG HG2 H 1 1.600 0.010 . 1 . 758 . A 62 ARG HG2 . 25065 1 542 . 1 1 62 62 ARG HG3 H 1 1.600 0.010 . 1 . 757 . A 62 ARG HG3 . 25065 1 543 . 1 1 62 62 ARG HD2 H 1 3.149 0.001 . 1 . 761 . A 62 ARG HD2 . 25065 1 544 . 1 1 62 62 ARG HD3 H 1 3.149 0.001 . 1 . 760 . A 62 ARG HD3 . 25065 1 545 . 1 1 62 62 ARG CB C 13 29.519 0.055 . 1 . 396 . A 62 ARG CB . 25065 1 546 . 1 1 62 62 ARG CG C 13 27.189 0.100 . 1 . 756 . A 62 ARG CG . 25065 1 547 . 1 1 63 63 GLN H H 1 7.443 0.007 . 1 . 17 . A 63 GLN H . 25065 1 548 . 1 1 63 63 GLN HA H 1 4.027 0.010 . 1 . 405 . A 63 GLN HA . 25065 1 549 . 1 1 63 63 GLN HB2 H 1 2.075 0.001 . 2 . 517 . A 63 GLN HB2 . 25065 1 550 . 1 1 63 63 GLN HB3 H 1 1.955 0.006 . 2 . 518 . A 63 GLN HB3 . 25065 1 551 . 1 1 63 63 GLN HG2 H 1 2.168 0.018 . 2 . 610 . A 63 GLN HG2 . 25065 1 552 . 1 1 63 63 GLN HG3 H 1 2.186 0.005 . 2 . 752 . A 63 GLN HG3 . 25065 1 553 . 1 1 63 63 GLN HE21 H 1 7.741 0.010 . 1 . 1844 . A 63 GLN HE21 . 25065 1 554 . 1 1 63 63 GLN CB C 13 28.519 0.048 . 1 . 397 . A 63 GLN CB . 25065 1 555 . 1 1 63 63 GLN CG C 13 34.105 0.072 . 1 . 611 . A 63 GLN CG . 25065 1 556 . 1 1 64 64 LEU H H 1 7.261 0.012 . 1 . 107 . A 64 LEU H . 25065 1 557 . 1 1 64 64 LEU HA H 1 3.834 0.013 . 1 . 172 . A 64 LEU HA . 25065 1 558 . 1 1 64 64 LEU HB2 H 1 1.084 0.031 . 2 . 520 . A 64 LEU HB2 . 25065 1 559 . 1 1 64 64 LEU HB3 H 1 1.616 0.012 . 2 . 519 . A 64 LEU HB3 . 25065 1 560 . 1 1 64 64 LEU HG H 1 1.035 0.026 . 1 . 598 . A 64 LEU HG . 25065 1 561 . 1 1 64 64 LEU HD11 H 1 0.405 0.008 . 2 . 600 . A 64 LEU HD11 . 25065 1 562 . 1 1 64 64 LEU HD12 H 1 0.405 0.008 . 2 . 600 . A 64 LEU HD12 . 25065 1 563 . 1 1 64 64 LEU HD13 H 1 0.405 0.008 . 2 . 600 . A 64 LEU HD13 . 25065 1 564 . 1 1 64 64 LEU HD21 H 1 0.165 0.006 . 2 . 602 . A 64 LEU HD21 . 25065 1 565 . 1 1 64 64 LEU HD22 H 1 0.165 0.006 . 2 . 602 . A 64 LEU HD22 . 25065 1 566 . 1 1 64 64 LEU HD23 H 1 0.165 0.006 . 2 . 602 . A 64 LEU HD23 . 25065 1 567 . 1 1 64 64 LEU CB C 13 40.786 0.035 . 1 . 398 . A 64 LEU CB . 25065 1 568 . 1 1 64 64 LEU CG C 13 27.342 0.057 . 1 . 597 . A 64 LEU CG . 25065 1 569 . 1 1 64 64 LEU CD1 C 13 23.726 0.061 . 2 . 599 . A 64 LEU CD1 . 25065 1 570 . 1 1 64 64 LEU CD2 C 13 25.268 0.048 . 2 . 601 . A 64 LEU CD2 . 25065 1 571 . 1 1 65 65 PHE H H 1 7.405 0.010 . 1 . 69 . A 65 PHE H . 25065 1 572 . 1 1 65 65 PHE HB2 H 1 3.188 0.001 . 2 . 409 . A 65 PHE HB2 . 25065 1 573 . 1 1 65 65 PHE HB3 H 1 2.890 0.005 . 2 . 408 . A 65 PHE HB3 . 25065 1 574 . 1 1 65 65 PHE CB C 13 38.158 0.015 . 1 . 399 . A 65 PHE CB . 25065 1 575 . 1 1 66 66 SER HA H 1 4.368 0.002 . 1 . 407 . A 66 SER HA . 25065 1 576 . 1 1 66 66 SER HB2 H 1 3.934 0.001 . 2 . 747 . A 66 SER HB2 . 25065 1 577 . 1 1 66 66 SER HB3 H 1 3.973 0.002 . 2 . 581 . A 66 SER HB3 . 25065 1 578 . 1 1 66 66 SER CB C 13 63.456 0.043 . 1 . 390 . A 66 SER CB . 25065 1 579 . 1 1 67 67 SER H H 1 7.679 0.006 . 1 . 1842 . A 67 SER H . 25065 1 580 . 1 1 67 67 SER HA H 1 4.801 0.003 . 1 . 1837 . A 67 SER HA . 25065 1 581 . 1 1 67 67 SER HB3 H 1 3.827 0.011 . 1 . 1838 . A 67 SER HB3 . 25065 1 582 . 1 1 67 67 SER CB C 13 64.236 0.100 . 1 . 681 . A 67 SER CB . 25065 1 583 . 1 1 68 68 PRO HA H 1 4.982 0.010 . 1 . 675 . A 68 PRO HA . 25065 1 584 . 1 1 68 68 PRO HB2 H 1 2.398 0.022 . 2 . 676 . A 68 PRO HB2 . 25065 1 585 . 1 1 68 68 PRO HB3 H 1 2.478 0.035 . 2 . 677 . A 68 PRO HB3 . 25065 1 586 . 1 1 68 68 PRO HG2 H 1 2.278 0.002 . 1 . 742 . A 68 PRO HG2 . 25065 1 587 . 1 1 68 68 PRO HG3 H 1 2.278 0.002 . 1 . 741 . A 68 PRO HG3 . 25065 1 588 . 1 1 68 68 PRO HD2 H 1 3.784 0.003 . 2 . 739 . A 68 PRO HD2 . 25065 1 589 . 1 1 68 68 PRO HD3 H 1 3.422 0.002 . 2 . 738 . A 68 PRO HD3 . 25065 1 590 . 1 1 68 68 PRO CB C 13 32.626 0.100 . 1 . 673 . A 68 PRO CB . 25065 1 591 . 1 1 68 68 PRO CG C 13 27.210 0.01 . 1 . 740 . A 68 PRO CG . 25065 1 592 . 1 1 68 68 PRO CD C 13 49.429 0.063 . 1 . 737 . A 68 PRO CD . 25065 1 593 . 1 1 69 69 THR H H 1 8.253 0.010 . 1 . 669 . A 69 THR H . 25065 1 594 . 1 1 69 69 THR HA H 1 5.519 0.016 . 1 . 674 . A 69 THR HA . 25065 1 595 . 1 1 69 69 THR HB H 1 4.675 0.005 . 1 . 749 . A 69 THR HB . 25065 1 596 . 1 1 69 69 THR HG21 H 1 1.027 0.006 . 1 . 865 . A 69 THR HG21 . 25065 1 597 . 1 1 69 69 THR HG22 H 1 1.027 0.006 . 1 . 865 . A 69 THR HG22 . 25065 1 598 . 1 1 69 69 THR HG23 H 1 1.027 0.006 . 1 . 865 . A 69 THR HG23 . 25065 1 599 . 1 1 69 69 THR CA C 13 58.316 0.048 . 1 . 672 . A 69 THR CA . 25065 1 600 . 1 1 69 69 THR CG2 C 13 21.214 0.038 . 1 . 1821 . A 69 THR CG2 . 25065 1 601 . 1 1 70 70 PRO HA H 1 3.787 0.019 . 1 . 522 . A 70 PRO HA . 25065 1 602 . 1 1 70 70 PRO HB2 H 1 1.597 0.009 . 2 . 525 . A 70 PRO HB2 . 25065 1 603 . 1 1 70 70 PRO HB3 H 1 1.895 0.004 . 2 . 526 . A 70 PRO HB3 . 25065 1 604 . 1 1 70 70 PRO HG2 H 1 2.027 0.018 . 2 . 1664 . A 70 PRO HG2 . 25065 1 605 . 1 1 70 70 PRO HG3 H 1 1.995 0.014 . 2 . 1665 . A 70 PRO HG3 . 25065 1 606 . 1 1 70 70 PRO HD3 H 1 3.570 0.013 . 1 . 1666 . A 70 PRO HD3 . 25065 1 607 . 1 1 70 70 PRO CA C 13 65.995 0.068 . 1 . 638 . A 70 PRO CA . 25065 1 608 . 1 1 70 70 PRO CB C 13 32.865 0.026 . 1 . 639 . A 70 PRO CB . 25065 1 609 . 1 1 70 70 PRO CD C 13 50.988 0.042 . 1 . 1671 . A 70 PRO CD . 25065 1 610 . 1 1 71 71 ALA H H 1 8.775 0.014 . 1 . 57 . A 71 ALA H . 25065 1 611 . 1 1 71 71 ALA HA H 1 4.122 0.001 . 1 . 207 . A 71 ALA HA . 25065 1 612 . 1 1 71 71 ALA HB1 H 1 1.314 0.011 . 1 . 524 . A 71 ALA HB1 . 25065 1 613 . 1 1 71 71 ALA HB2 H 1 1.314 0.011 . 1 . 524 . A 71 ALA HB2 . 25065 1 614 . 1 1 71 71 ALA HB3 H 1 1.314 0.011 . 1 . 524 . A 71 ALA HB3 . 25065 1 615 . 1 1 71 71 ALA CA C 13 55.368 0.100 . 1 . 272 . A 71 ALA CA . 25065 1 616 . 1 1 71 71 ALA CB C 13 18.613 0.032 . 1 . 275 . A 71 ALA CB . 25065 1 617 . 1 1 72 72 GLY H H 1 8.186 0.003 . 1 . 122 . A 72 GLY H . 25065 1 618 . 1 1 72 72 GLY HA2 H 1 3.972 0.010 . 1 . 208 . A 72 GLY HA2 . 25065 1 619 . 1 1 73 73 VAL H H 1 9.142 0.004 . 1 . 37 . A 73 VAL H . 25065 1 620 . 1 1 73 73 VAL HA H 1 3.565 0.004 . 1 . 215 . A 73 VAL HA . 25065 1 621 . 1 1 73 73 VAL HB H 1 2.050 0.018 . 1 . 523 . A 73 VAL HB . 25065 1 622 . 1 1 73 73 VAL HG11 H 1 0.816 0.01 . 2 . 569 . A 73 VAL HG11 . 25065 1 623 . 1 1 73 73 VAL HG12 H 1 0.816 0.01 . 2 . 569 . A 73 VAL HG12 . 25065 1 624 . 1 1 73 73 VAL HG13 H 1 0.816 0.01 . 2 . 569 . A 73 VAL HG13 . 25065 1 625 . 1 1 73 73 VAL HG21 H 1 1.132 0.019 . 2 . 568 . A 73 VAL HG21 . 25065 1 626 . 1 1 73 73 VAL HG22 H 1 1.132 0.019 . 2 . 568 . A 73 VAL HG22 . 25065 1 627 . 1 1 73 73 VAL HG23 H 1 1.132 0.019 . 2 . 568 . A 73 VAL HG23 . 25065 1 628 . 1 1 73 73 VAL CA C 13 66.671 0.043 . 1 . 567 . A 73 VAL CA . 25065 1 629 . 1 1 73 73 VAL CB C 13 31.440 0.101 . 1 . 277 . A 73 VAL CB . 25065 1 630 . 1 1 73 73 VAL CG1 C 13 23.265 0.093 . 2 . 780 . A 73 VAL CG1 . 25065 1 631 . 1 1 73 73 VAL CG2 C 13 24.359 0.038 . 2 . 779 . A 73 VAL CG2 . 25065 1 632 . 1 1 74 74 ALA H H 1 8.659 0.003 . 1 . 35 . A 74 ALA H . 25065 1 633 . 1 1 74 74 ALA HA H 1 3.772 0.005 . 1 . 210 . A 74 ALA HA . 25065 1 634 . 1 1 74 74 ALA HB1 H 1 1.426 0.005 . 1 . 216 . A 74 ALA HB1 . 25065 1 635 . 1 1 74 74 ALA HB2 H 1 1.426 0.005 . 1 . 216 . A 74 ALA HB2 . 25065 1 636 . 1 1 74 74 ALA HB3 H 1 1.426 0.005 . 1 . 216 . A 74 ALA HB3 . 25065 1 637 . 1 1 74 74 ALA CA C 13 55.788 0.063 . 1 . 273 . A 74 ALA CA . 25065 1 638 . 1 1 74 74 ALA CB C 13 18.080 0.073 . 1 . 278 . A 74 ALA CB . 25065 1 639 . 1 1 75 75 ARG H H 1 7.694 0.001 . 1 . 9 . A 75 ARG H . 25065 1 640 . 1 1 75 75 ARG HA H 1 4.043 0.006 . 1 . 214 . A 75 ARG HA . 25065 1 641 . 1 1 75 75 ARG HB3 H 1 1.988 0.006 . 1 . 836 . A 75 ARG HB3 . 25065 1 642 . 1 1 75 75 ARG HG2 H 1 1.577 0.002 . 2 . 838 . A 75 ARG HG2 . 25065 1 643 . 1 1 75 75 ARG HG3 H 1 1.852 0.007 . 2 . 839 . A 75 ARG HG3 . 25065 1 644 . 1 1 75 75 ARG HD2 H 1 3.282 0.001 . 2 . 841 . A 75 ARG HD2 . 25065 1 645 . 1 1 75 75 ARG HD3 H 1 3.140 0.010 . 2 . 842 . A 75 ARG HD3 . 25065 1 646 . 1 1 75 75 ARG CA C 13 59.563 0.007 . 1 . 274 . A 75 ARG CA . 25065 1 647 . 1 1 75 75 ARG CB C 13 30.311 0.100 . 1 . 834 . A 75 ARG CB . 25065 1 648 . 1 1 75 75 ARG CG C 13 28.111 0.042 . 1 . 837 . A 75 ARG CG . 25065 1 649 . 1 1 75 75 ARG CD C 13 43.394 0.01 . 1 . 840 . A 75 ARG CD . 25065 1 650 . 1 1 76 76 ALA H H 1 7.877 0.009 . 1 . 95 . A 76 ALA H . 25065 1 651 . 1 1 76 76 ALA HA H 1 4.153 0.005 . 1 . 211 . A 76 ALA HA . 25065 1 652 . 1 1 76 76 ALA HB1 H 1 1.460 0.006 . 1 . 217 . A 76 ALA HB1 . 25065 1 653 . 1 1 76 76 ALA HB2 H 1 1.460 0.006 . 1 . 217 . A 76 ALA HB2 . 25065 1 654 . 1 1 76 76 ALA HB3 H 1 1.460 0.006 . 1 . 217 . A 76 ALA HB3 . 25065 1 655 . 1 1 76 76 ALA CA C 13 54.796 0.086 . 1 . 286 . A 76 ALA CA . 25065 1 656 . 1 1 76 76 ALA CB C 13 17.493 0.091 . 1 . 288 . A 76 ALA CB . 25065 1 657 . 1 1 77 77 LEU H H 1 8.484 0.028 . 1 . 140 . A 77 LEU H . 25065 1 658 . 1 1 77 77 LEU HA H 1 3.974 0.005 . 1 . 212 . A 77 LEU HA . 25065 1 659 . 1 1 77 77 LEU HB2 H 1 1.835 0.011 . 2 . 527 . A 77 LEU HB2 . 25065 1 660 . 1 1 77 77 LEU HB3 H 1 1.476 0.010 . 2 . 528 . A 77 LEU HB3 . 25065 1 661 . 1 1 77 77 LEU HG H 1 1.956 0.014 . 1 . 864 . A 77 LEU HG . 25065 1 662 . 1 1 77 77 LEU HD11 H 1 0.736 0.006 . 2 . 604 . A 77 LEU HD11 . 25065 1 663 . 1 1 77 77 LEU HD12 H 1 0.736 0.006 . 2 . 604 . A 77 LEU HD12 . 25065 1 664 . 1 1 77 77 LEU HD13 H 1 0.736 0.006 . 2 . 604 . A 77 LEU HD13 . 25065 1 665 . 1 1 77 77 LEU HD21 H 1 0.720 0.017 . 2 . 606 . A 77 LEU HD21 . 25065 1 666 . 1 1 77 77 LEU HD22 H 1 0.720 0.017 . 2 . 606 . A 77 LEU HD22 . 25065 1 667 . 1 1 77 77 LEU HD23 H 1 0.720 0.017 . 2 . 606 . A 77 LEU HD23 . 25065 1 668 . 1 1 77 77 LEU CD1 C 13 26.305 0.028 . 2 . 603 . A 77 LEU CD1 . 25065 1 669 . 1 1 77 77 LEU CD2 C 13 23.359 0.059 . 2 . 605 . A 77 LEU CD2 . 25065 1 670 . 1 1 78 78 ALA HA H 1 4.192 0.010 . 1 . 220 . A 78 ALA HA . 25065 1 671 . 1 1 78 78 ALA HB1 H 1 1.469 0.008 . 1 . 218 . A 78 ALA HB1 . 25065 1 672 . 1 1 78 78 ALA HB2 H 1 1.469 0.008 . 1 . 218 . A 78 ALA HB2 . 25065 1 673 . 1 1 78 78 ALA HB3 H 1 1.469 0.008 . 1 . 218 . A 78 ALA HB3 . 25065 1 674 . 1 1 78 78 ALA CB C 13 18.191 0.100 . 1 . 290 . A 78 ALA CB . 25065 1 675 . 1 1 79 79 ALA H H 1 7.624 0.010 . 1 . 142 . A 79 ALA H . 25065 1 676 . 1 1 79 79 ALA HA H 1 4.193 0.001 . 1 . 213 . A 79 ALA HA . 25065 1 677 . 1 1 79 79 ALA HB1 H 1 1.433 0.007 . 1 . 219 . A 79 ALA HB1 . 25065 1 678 . 1 1 79 79 ALA HB2 H 1 1.433 0.007 . 1 . 219 . A 79 ALA HB2 . 25065 1 679 . 1 1 79 79 ALA HB3 H 1 1.433 0.007 . 1 . 219 . A 79 ALA HB3 . 25065 1 680 . 1 1 79 79 ALA CA C 13 53.313 0.100 . 1 . 557 . A 79 ALA CA . 25065 1 681 . 1 1 79 79 ALA CB C 13 18.379 0.100 . 1 . 558 . A 79 ALA CB . 25065 1 682 . 1 1 80 80 LYS H H 1 7.759 0.010 . 1 . 642 . A 80 LYS H . 25065 1 683 . 1 1 80 80 LYS HA H 1 4.241 0.010 . 1 . 680 . A 80 LYS HA . 25065 1 684 . 1 1 80 80 LYS HB3 H 1 1.912 0.010 . 1 . 861 . A 80 LYS HB3 . 25065 1 685 . 1 1 80 80 LYS CA C 13 56.363 0.100 . 1 . 644 . A 80 LYS CA . 25065 1 686 . 1 1 80 80 LYS CB C 13 32.340 0.100 . 1 . 643 . A 80 LYS CB . 25065 1 687 . 1 1 81 81 SER H H 1 7.888 0.010 . 1 . 375 . A 81 SER H . 25065 1 688 . 1 1 83 83 SER HA H 1 4.323 0.0 . 1 . 690 . A 83 SER HA . 25065 1 689 . 1 1 83 83 SER HB2 H 1 3.799 0.005 . 2 . 691 . A 83 SER HB2 . 25065 1 690 . 1 1 83 83 SER HB3 H 1 3.797 0.005 . 2 . 1786 . A 83 SER HB3 . 25065 1 691 . 1 1 83 83 SER CA C 13 58.644 0.100 . 1 . 678 . A 83 SER CA . 25065 1 692 . 1 1 83 83 SER CB C 13 63.434 0.002 . 1 . 692 . A 83 SER CB . 25065 1 693 . 1 1 84 84 TRP HA H 1 4.645 0.010 . 1 . 529 . A 84 TRP HA . 25065 1 694 . 1 1 84 84 TRP HB2 H 1 3.253 0.004 . 1 . 1781 . A 84 TRP HB2 . 25065 1 695 . 1 1 84 84 TRP HB3 H 1 3.253 0.004 . 1 . 538 . A 84 TRP HB3 . 25065 1 696 . 1 1 84 84 TRP HE3 H 1 7.529 0.010 . 1 . 1878 . A 84 TRP HE3 . 25065 1 697 . 1 1 84 84 TRP CB C 13 29.473 0.023 . 1 . 693 . A 84 TRP CB . 25065 1 698 . 1 1 85 85 SER HA H 1 4.314 0.005 . 1 . 530 . A 85 SER HA . 25065 1 699 . 1 1 85 85 SER HB2 H 1 3.600 0.010 . 1 . 748 . A 85 SER HB2 . 25065 1 700 . 1 1 85 85 SER HB3 H 1 3.600 0.010 . 1 . 537 . A 85 SER HB3 . 25065 1 701 . 1 1 85 85 SER CB C 13 63.726 0.100 . 1 . 410 . A 85 SER CB . 25065 1 702 . 1 1 87 87 PRO HA H 1 4.323 0.002 . 1 . 531 . A 87 PRO HA . 25065 1 703 . 1 1 87 87 PRO HB2 H 1 2.200 0.006 . 2 . 535 . A 87 PRO HB2 . 25065 1 704 . 1 1 87 87 PRO HB3 H 1 1.756 0.004 . 2 . 536 . A 87 PRO HB3 . 25065 1 705 . 1 1 87 87 PRO HG2 H 1 1.942 0.002 . 1 . 745 . A 87 PRO HG2 . 25065 1 706 . 1 1 87 87 PRO HG3 H 1 1.942 0.002 . 1 . 744 . A 87 PRO HG3 . 25065 1 707 . 1 1 87 87 PRO CB C 13 31.915 0.009 . 1 . 560 . A 87 PRO CB . 25065 1 708 . 1 1 87 87 PRO CG C 13 27.227 0.009 . 1 . 743 . A 87 PRO CG . 25065 1 709 . 1 1 88 88 GLN HA H 1 4.242 0.006 . 1 . 532 . A 88 GLN HA . 25065 1 710 . 1 1 88 88 GLN HB2 H 1 1.862 0.001 . 2 . 533 . A 88 GLN HB2 . 25065 1 711 . 1 1 88 88 GLN HB3 H 1 1.944 0.003 . 2 . 534 . A 88 GLN HB3 . 25065 1 712 . 1 1 88 88 GLN CA C 13 55.771 0.100 . 1 . 467 . A 88 GLN CA . 25065 1 713 . 1 1 88 88 GLN CB C 13 29.293 0.015 . 1 . 468 . A 88 GLN CB . 25065 1 714 . 1 1 89 89 PHE HA H 1 4.650 0.004 . 1 . 437 . A 89 PHE HA . 25065 1 715 . 1 1 89 89 PHE HB2 H 1 3.179 0.001 . 2 . 442 . A 89 PHE HB2 . 25065 1 716 . 1 1 89 89 PHE HB3 H 1 2.966 0.013 . 2 . 443 . A 89 PHE HB3 . 25065 1 717 . 1 1 89 89 PHE CB C 13 39.577 0.004 . 1 . 432 . A 89 PHE CB . 25065 1 718 . 1 1 90 90 GLU HA H 1 4.241 0.010 . 1 . 435 . A 90 GLU HA . 25065 1 719 . 1 1 90 90 GLU HB3 H 1 1.857 0.010 . 1 . 438 . A 90 GLU HB3 . 25065 1 720 . 1 1 90 90 GLU CA C 13 56.363 0.100 . 1 . 426 . A 90 GLU CA . 25065 1 721 . 1 1 90 90 GLU CB C 13 30.354 0.100 . 1 . 434 . A 90 GLU CB . 25065 1 722 . 1 1 91 91 LYS H H 1 7.889 0.001 . 1 . 97 . A 91 LYS H . 25065 1 723 . 1 1 91 91 LYS HA H 1 4.105 0.010 . 1 . 436 . A 91 LYS HA . 25065 1 724 . 1 1 91 91 LYS HB2 H 1 1.796 0.010 . 2 . 440 . A 91 LYS HB2 . 25065 1 725 . 1 1 91 91 LYS HB3 H 1 1.696 0.010 . 2 . 441 . A 91 LYS HB3 . 25065 1 726 . 1 1 91 91 LYS HG3 H 1 1.382 0.010 . 1 . 729 . A 91 LYS HG3 . 25065 1 727 . 1 1 91 91 LYS CB C 13 33.527 0.033 . 1 . 433 . A 91 LYS CB . 25065 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 25065 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . isotropic 25065 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 25065 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ALA HA H 1 4.237 0.010 . 1 . 484 . A 4 ALA HA . 25065 2 2 . 1 1 5 5 LYS H H 1 8.257 0.004 . 1 . 33 . A 5 LYS H . 25065 2 3 . 1 1 5 5 LYS HA H 1 4.237 0.010 . 1 . 364 . A 5 LYS HA . 25065 2 4 . 1 1 5 5 LYS HB2 H 1 1.716 0.010 . 1 . 702 . A 5 LYS HB2 . 25065 2 5 . 1 1 5 5 LYS HB3 H 1 1.716 0.010 . 1 . 362 . A 5 LYS HB3 . 25065 2 6 . 1 1 5 5 LYS N N 15 122.069 0.01 . 1 . 34 . A 5 LYS N . 25065 2 7 . 1 1 6 6 ALA H H 1 8.399 0.003 . 1 . 138 . A 6 ALA H . 25065 2 8 . 1 1 6 6 ALA HA H 1 4.560 0.010 . 1 . 801 . A 6 ALA HA . 25065 2 9 . 1 1 6 6 ALA HB1 H 1 1.344 0.010 . 1 . 363 . A 6 ALA HB1 . 25065 2 10 . 1 1 6 6 ALA HB2 H 1 1.344 0.010 . 1 . 363 . A 6 ALA HB2 . 25065 2 11 . 1 1 6 6 ALA HB3 H 1 1.344 0.010 . 1 . 363 . A 6 ALA HB3 . 25065 2 12 . 1 1 6 6 ALA N N 15 128.128 0.002 . 1 . 139 . A 6 ALA N . 25065 2 13 . 1 1 7 7 PRO HA H 1 4.322 0.010 . 1 . 663 . A 7 PRO HA . 25065 2 14 . 1 1 7 7 PRO HB2 H 1 2.215 0.010 . 2 . 664 . A 7 PRO HB2 . 25065 2 15 . 1 1 7 7 PRO HB3 H 1 1.802 0.010 . 2 . 667 . A 7 PRO HB3 . 25065 2 16 . 1 1 8 8 GLU H H 1 8.740 0.0 . 1 . 652 . A 8 GLU H . 25065 2 17 . 1 1 8 8 GLU HA H 1 4.322 0.010 . 1 . 662 . A 8 GLU HA . 25065 2 18 . 1 1 8 8 GLU HB2 H 1 1.902 0.010 . 2 . 665 . A 8 GLU HB2 . 25065 2 19 . 1 1 8 8 GLU HB3 H 1 2.000 0.010 . 2 . 666 . A 8 GLU HB3 . 25065 2 20 . 1 1 8 8 GLU HG2 H 1 2.215 0.010 . 1 . 763 . A 8 GLU HG2 . 25065 2 21 . 1 1 8 8 GLU HG3 H 1 2.215 0.010 . 1 . 764 . A 8 GLU HG3 . 25065 2 22 . 1 1 8 8 GLU N N 15 121.829 0.007 . 1 . 651 . A 8 GLU N . 25065 2 23 . 1 1 9 9 SER H H 1 8.694 0.010 . 1 . 656 . A 9 SER H . 25065 2 24 . 1 1 9 9 SER HB3 H 1 4.222 0.010 . 1 . 1614 . A 9 SER HB3 . 25065 2 25 . 1 1 9 9 SER N N 15 118.355 0.10 . 1 . 655 . A 9 SER N . 25065 2 26 . 1 1 10 10 ALA HA H 1 4.098 0.010 . 1 . 646 . A 10 ALA HA . 25065 2 27 . 1 1 10 10 ALA HB1 H 1 1.473 0.010 . 1 . 649 . A 10 ALA HB1 . 25065 2 28 . 1 1 10 10 ALA HB2 H 1 1.473 0.010 . 1 . 649 . A 10 ALA HB2 . 25065 2 29 . 1 1 10 10 ALA HB3 H 1 1.473 0.010 . 1 . 649 . A 10 ALA HB3 . 25065 2 30 . 1 1 11 11 THR H H 1 8.180 0.010 . 1 . 115 . A 11 THR H . 25065 2 31 . 1 1 11 11 THR HA H 1 3.797 0.010 . 1 . 454 . A 11 THR HA . 25065 2 32 . 1 1 11 11 THR HB H 1 3.987 0.010 . 1 . 583 . A 11 THR HB . 25065 2 33 . 1 1 11 11 THR HG21 H 1 1.200 0.010 . 1 . 805 . A 11 THR HG21 . 25065 2 34 . 1 1 11 11 THR HG22 H 1 1.200 0.010 . 1 . 805 . A 11 THR HG22 . 25065 2 35 . 1 1 11 11 THR HG23 H 1 1.200 0.010 . 1 . 805 . A 11 THR HG23 . 25065 2 36 . 1 1 11 11 THR N N 15 114.053 0.10 . 1 . 116 . A 11 THR N . 25065 2 37 . 1 1 12 12 GLU H H 1 8.068 0.001 . 1 . 124 . A 12 GLU H . 25065 2 38 . 1 1 12 12 GLU HA H 1 3.559 0.010 . 1 . 149 . A 12 GLU HA . 25065 2 39 . 1 1 12 12 GLU HB2 H 1 1.707 0.010 . 2 . 488 . A 12 GLU HB2 . 25065 2 40 . 1 1 12 12 GLU HB3 H 1 2.262 0.010 . 2 . 486 . A 12 GLU HB3 . 25065 2 41 . 1 1 12 12 GLU HG2 H 1 1.822 0.010 . 2 . 767 . A 12 GLU HG2 . 25065 2 42 . 1 1 12 12 GLU HG3 H 1 2.189 0.010 . 2 . 766 . A 12 GLU HG3 . 25065 2 43 . 1 1 12 12 GLU N N 15 121.133 0.032 . 1 . 125 . A 12 GLU N . 25065 2 44 . 1 1 13 13 LYS H H 1 8.164 0.001 . 1 . 61 . A 13 LYS H . 25065 2 45 . 1 1 13 13 LYS HA H 1 3.868 0.010 . 1 . 150 . A 13 LYS HA . 25065 2 46 . 1 1 13 13 LYS HB2 H 1 1.905 0.010 . 1 . 487 . A 13 LYS HB2 . 25065 2 47 . 1 1 13 13 LYS HB3 H 1 1.905 0.010 . 1 . 712 . A 13 LYS HB3 . 25065 2 48 . 1 1 13 13 LYS HG2 H 1 1.551 0.010 . 2 . 715 . A 13 LYS HG2 . 25065 2 49 . 1 1 13 13 LYS HG3 H 1 1.366 0.010 . 2 . 714 . A 13 LYS HG3 . 25065 2 50 . 1 1 13 13 LYS HD2 H 1 1.614 0.010 . 1 . 716 . A 13 LYS HD2 . 25065 2 51 . 1 1 13 13 LYS HD3 H 1 1.614 0.010 . 1 . 717 . A 13 LYS HD3 . 25065 2 52 . 1 1 13 13 LYS HE2 H 1 2.926 0.010 . 1 . 721 . A 13 LYS HE2 . 25065 2 53 . 1 1 13 13 LYS HE3 H 1 2.926 0.010 . 1 . 719 . A 13 LYS HE3 . 25065 2 54 . 1 1 13 13 LYS N N 15 119.015 0.01 . 1 . 62 . A 13 LYS N . 25065 2 55 . 1 1 14 14 VAL H H 1 7.750 0.0 . 1 . 109 . A 14 VAL H . 25065 2 56 . 1 1 14 14 VAL HA H 1 3.772 0.010 . 1 . 151 . A 14 VAL HA . 25065 2 57 . 1 1 14 14 VAL HB H 1 2.171 0.010 . 1 . 160 . A 14 VAL HB . 25065 2 58 . 1 1 14 14 VAL HG11 H 1 0.898 0.010 . 2 . 472 . A 14 VAL HG11 . 25065 2 59 . 1 1 14 14 VAL HG12 H 1 0.898 0.010 . 2 . 472 . A 14 VAL HG12 . 25065 2 60 . 1 1 14 14 VAL HG13 H 1 0.898 0.010 . 2 . 472 . A 14 VAL HG13 . 25065 2 61 . 1 1 14 14 VAL HG21 H 1 1.094 0.010 . 2 . 471 . A 14 VAL HG21 . 25065 2 62 . 1 1 14 14 VAL HG22 H 1 1.094 0.010 . 2 . 471 . A 14 VAL HG22 . 25065 2 63 . 1 1 14 14 VAL HG23 H 1 1.094 0.010 . 2 . 471 . A 14 VAL HG23 . 25065 2 64 . 1 1 14 14 VAL N N 15 121.009 0.003 . 1 . 110 . A 14 VAL N . 25065 2 65 . 1 1 15 15 LEU H H 1 8.319 0.001 . 1 . 71 . A 15 LEU H . 25065 2 66 . 1 1 15 15 LEU HA H 1 3.953 0.010 . 1 . 152 . A 15 LEU HA . 25065 2 67 . 1 1 15 15 LEU HB2 H 1 1.985 0.010 . 2 . 770 . A 15 LEU HB2 . 25065 2 68 . 1 1 15 15 LEU HB3 H 1 1.068 0.010 . 2 . 802 . A 15 LEU HB3 . 25065 2 69 . 1 1 15 15 LEU HG H 1 1.809 0.010 . 1 . 577 . A 15 LEU HG . 25065 2 70 . 1 1 15 15 LEU HD11 H 1 0.831 0.010 . 2 . 575 . A 15 LEU HD11 . 25065 2 71 . 1 1 15 15 LEU HD12 H 1 0.831 0.010 . 2 . 575 . A 15 LEU HD12 . 25065 2 72 . 1 1 15 15 LEU HD13 H 1 0.831 0.010 . 2 . 575 . A 15 LEU HD13 . 25065 2 73 . 1 1 15 15 LEU HD21 H 1 0.890 0.010 . 2 . 573 . A 15 LEU HD21 . 25065 2 74 . 1 1 15 15 LEU HD22 H 1 0.890 0.010 . 2 . 573 . A 15 LEU HD22 . 25065 2 75 . 1 1 15 15 LEU HD23 H 1 0.890 0.010 . 2 . 573 . A 15 LEU HD23 . 25065 2 76 . 1 1 15 15 LEU N N 15 118.991 0.027 . 1 . 72 . A 15 LEU N . 25065 2 77 . 1 1 16 16 CYS H H 1 8.504 0.002 . 1 . 39 . A 16 CYS H . 25065 2 78 . 1 1 16 16 CYS HA H 1 3.633 0.010 . 1 . 153 . A 16 CYS HA . 25065 2 79 . 1 1 16 16 CYS HB2 H 1 2.959 0.010 . 1 . 489 . A 16 CYS HB2 . 25065 2 80 . 1 1 16 16 CYS HB3 H 1 2.959 0.010 . 1 . 751 . A 16 CYS HB3 . 25065 2 81 . 1 1 16 16 CYS N N 15 116.943 0.016 . 1 . 40 . A 16 CYS N . 25065 2 82 . 1 1 17 17 ALA H H 1 7.604 0.001 . 1 . 13 . A 17 ALA H . 25065 2 83 . 1 1 17 17 ALA HA H 1 4.197 0.010 . 1 . 154 . A 17 ALA HA . 25065 2 84 . 1 1 17 17 ALA HB1 H 1 1.577 0.010 . 1 . 161 . A 17 ALA HB1 . 25065 2 85 . 1 1 17 17 ALA HB2 H 1 1.577 0.010 . 1 . 161 . A 17 ALA HB2 . 25065 2 86 . 1 1 17 17 ALA HB3 H 1 1.577 0.010 . 1 . 161 . A 17 ALA HB3 . 25065 2 87 . 1 1 17 17 ALA N N 15 123.166 0.033 . 1 . 14 . A 17 ALA N . 25065 2 88 . 1 1 18 18 LEU H H 1 8.689 0.002 . 1 . 63 . A 18 LEU H . 25065 2 89 . 1 1 18 18 LEU HA H 1 4.202 0.010 . 1 . 155 . A 18 LEU HA . 25065 2 90 . 1 1 18 18 LEU HB2 H 1 1.228 0.010 . 2 . 491 . A 18 LEU HB2 . 25065 2 91 . 1 1 18 18 LEU HB3 H 1 2.056 0.010 . 2 . 490 . A 18 LEU HB3 . 25065 2 92 . 1 1 18 18 LEU HG H 1 2.056 0.010 . 1 . 820 . A 18 LEU HG . 25065 2 93 . 1 1 18 18 LEU HD11 H 1 0.811 0.010 . 2 . 580 . A 18 LEU HD11 . 25065 2 94 . 1 1 18 18 LEU HD12 H 1 0.811 0.010 . 2 . 580 . A 18 LEU HD12 . 25065 2 95 . 1 1 18 18 LEU HD13 H 1 0.811 0.010 . 2 . 580 . A 18 LEU HD13 . 25065 2 96 . 1 1 18 18 LEU HD21 H 1 0.679 0.010 . 2 . 579 . A 18 LEU HD21 . 25065 2 97 . 1 1 18 18 LEU HD22 H 1 0.679 0.010 . 2 . 579 . A 18 LEU HD22 . 25065 2 98 . 1 1 18 18 LEU HD23 H 1 0.679 0.010 . 2 . 579 . A 18 LEU HD23 . 25065 2 99 . 1 1 18 18 LEU N N 15 120.587 0.027 . 1 . 64 . A 18 LEU N . 25065 2 100 . 1 1 19 19 TYR H H 1 9.155 0.001 . 1 . 65 . A 19 TYR H . 25065 2 101 . 1 1 19 19 TYR HA H 1 3.961 0.010 . 1 . 156 . A 19 TYR HA . 25065 2 102 . 1 1 19 19 TYR HB2 H 1 3.517 0.010 . 2 . 492 . A 19 TYR HB2 . 25065 2 103 . 1 1 19 19 TYR HB3 H 1 2.741 0.010 . 2 . 493 . A 19 TYR HB3 . 25065 2 104 . 1 1 19 19 TYR HD1 H 1 7.104 0.010 . 3 . 1699 . A 19 TYR HD1 . 25065 2 105 . 1 1 19 19 TYR HD2 H 1 7.104 0.010 . 3 . 1699 . A 19 TYR HD2 . 25065 2 106 . 1 1 19 19 TYR HE1 H 1 6.672 0.010 . 3 . 1880 . A 19 TYR HE1 . 25065 2 107 . 1 1 19 19 TYR HE2 H 1 6.672 0.010 . 3 . 1880 . A 19 TYR HE2 . 25065 2 108 . 1 1 19 19 TYR N N 15 120.683 0.007 . 1 . 66 . A 19 TYR N . 25065 2 109 . 1 1 20 20 ALA H H 1 7.783 0.0 . 1 . 49 . A 20 ALA H . 25065 2 110 . 1 1 20 20 ALA HA H 1 3.869 0.010 . 1 . 157 . A 20 ALA HA . 25065 2 111 . 1 1 20 20 ALA HB1 H 1 1.489 0.010 . 1 . 162 . A 20 ALA HB1 . 25065 2 112 . 1 1 20 20 ALA HB2 H 1 1.489 0.010 . 1 . 162 . A 20 ALA HB2 . 25065 2 113 . 1 1 20 20 ALA HB3 H 1 1.489 0.010 . 1 . 162 . A 20 ALA HB3 . 25065 2 114 . 1 1 20 20 ALA N N 15 120.120 0.002 . 1 . 50 . A 20 ALA N . 25065 2 115 . 1 1 21 21 GLU H H 1 8.057 0.001 . 1 . 21 . A 21 GLU H . 25065 2 116 . 1 1 21 21 GLU HA H 1 3.978 0.010 . 1 . 158 . A 21 GLU HA . 25065 2 117 . 1 1 21 21 GLU HB2 H 1 2.258 0.010 . 1 . 618 . A 21 GLU HB2 . 25065 2 118 . 1 1 21 21 GLU HB3 H 1 2.258 0.010 . 1 . 164 . A 21 GLU HB3 . 25065 2 119 . 1 1 21 21 GLU HG2 H 1 1.938 0.010 . 2 . 617 . A 21 GLU HG2 . 25065 2 120 . 1 1 21 21 GLU HG3 H 1 2.397 0.010 . 2 . 616 . A 21 GLU HG3 . 25065 2 121 . 1 1 21 21 GLU N N 15 118.226 0.017 . 1 . 22 . A 21 GLU N . 25065 2 122 . 1 1 22 22 ILE H H 1 8.296 0.001 . 1 . 25 . A 22 ILE H . 25065 2 123 . 1 1 22 22 ILE HA H 1 3.897 0.010 . 1 . 183 . A 22 ILE HA . 25065 2 124 . 1 1 22 22 ILE HB H 1 2.070 0.010 . 1 . 184 . A 22 ILE HB . 25065 2 125 . 1 1 22 22 ILE HG12 H 1 1.321 0.010 . 2 . 784 . A 22 ILE HG12 . 25065 2 126 . 1 1 22 22 ILE HG13 H 1 1.712 0.010 . 2 . 785 . A 22 ILE HG13 . 25065 2 127 . 1 1 22 22 ILE HG21 H 1 1.012 0.010 . 1 . 782 . A 22 ILE HG21 . 25065 2 128 . 1 1 22 22 ILE HG22 H 1 1.012 0.010 . 1 . 782 . A 22 ILE HG22 . 25065 2 129 . 1 1 22 22 ILE HG23 H 1 1.012 0.010 . 1 . 782 . A 22 ILE HG23 . 25065 2 130 . 1 1 22 22 ILE N N 15 118.568 0.015 . 1 . 26 . A 22 ILE N . 25065 2 131 . 1 1 23 23 LEU H H 1 8.468 0.001 . 1 . 43 . A 23 LEU H . 25065 2 132 . 1 1 23 23 LEU HA H 1 4.113 0.010 . 1 . 148 . A 23 LEU HA . 25065 2 133 . 1 1 23 23 LEU HB2 H 1 1.816 0.010 . 2 . 495 . A 23 LEU HB2 . 25065 2 134 . 1 1 23 23 LEU HB3 H 1 1.370 0.010 . 2 . 494 . A 23 LEU HB3 . 25065 2 135 . 1 1 23 23 LEU HG H 1 1.574 0.010 . 1 . 817 . A 23 LEU HG . 25065 2 136 . 1 1 23 23 LEU HD11 H 1 0.685 0.010 . 2 . 818 . A 23 LEU HD11 . 25065 2 137 . 1 1 23 23 LEU HD12 H 1 0.685 0.010 . 2 . 818 . A 23 LEU HD12 . 25065 2 138 . 1 1 23 23 LEU HD13 H 1 0.685 0.010 . 2 . 818 . A 23 LEU HD13 . 25065 2 139 . 1 1 23 23 LEU HD21 H 1 0.226 0.010 . 2 . 609 . A 23 LEU HD21 . 25065 2 140 . 1 1 23 23 LEU HD22 H 1 0.226 0.010 . 2 . 609 . A 23 LEU HD22 . 25065 2 141 . 1 1 23 23 LEU HD23 H 1 0.226 0.010 . 2 . 609 . A 23 LEU HD23 . 25065 2 142 . 1 1 23 23 LEU N N 15 116.502 0.019 . 1 . 44 . A 23 LEU N . 25065 2 143 . 1 1 24 24 GLY H H 1 7.853 0.010 . 1 . 111 . A 24 GLY H . 25065 2 144 . 1 1 24 24 GLY HA2 H 1 3.907 0.010 . 1 . 768 . A 24 GLY HA2 . 25065 2 145 . 1 1 24 24 GLY HA3 H 1 3.907 0.010 . 1 . 159 . A 24 GLY HA3 . 25065 2 146 . 1 1 24 24 GLY N N 15 108.789 0.10 . 1 . 112 . A 24 GLY N . 25065 2 147 . 1 1 25 25 VAL H H 1 7.344 0.001 . 1 . 78 . A 25 VAL H . 25065 2 148 . 1 1 25 25 VAL HA H 1 4.583 0.010 . 1 . 163 . A 25 VAL HA . 25065 2 149 . 1 1 25 25 VAL HB H 1 2.141 0.010 . 1 . 464 . A 25 VAL HB . 25065 2 150 . 1 1 25 25 VAL HG11 H 1 0.858 0.010 . 2 . 475 . A 25 VAL HG11 . 25065 2 151 . 1 1 25 25 VAL HG12 H 1 0.858 0.010 . 2 . 475 . A 25 VAL HG12 . 25065 2 152 . 1 1 25 25 VAL HG13 H 1 0.858 0.010 . 2 . 475 . A 25 VAL HG13 . 25065 2 153 . 1 1 25 25 VAL HG21 H 1 0.703 0.010 . 2 . 476 . A 25 VAL HG21 . 25065 2 154 . 1 1 25 25 VAL HG22 H 1 0.703 0.010 . 2 . 476 . A 25 VAL HG22 . 25065 2 155 . 1 1 25 25 VAL HG23 H 1 0.703 0.010 . 2 . 476 . A 25 VAL HG23 . 25065 2 156 . 1 1 25 25 VAL N N 15 112.534 0.012 . 1 . 79 . A 25 VAL N . 25065 2 157 . 1 1 26 26 GLU H H 1 8.424 0.0 . 1 . 90 . A 26 GLU H . 25065 2 158 . 1 1 26 26 GLU HA H 1 3.999 0.010 . 1 . 463 . A 26 GLU HA . 25065 2 159 . 1 1 26 26 GLU HB2 H 1 1.975 0.010 . 1 . 619 . A 26 GLU HB2 . 25065 2 160 . 1 1 26 26 GLU HB3 H 1 1.975 0.010 . 1 . 620 . A 26 GLU HB3 . 25065 2 161 . 1 1 26 26 GLU HG3 H 1 2.283 0.010 . 1 . 1826 . A 26 GLU HG3 . 25065 2 162 . 1 1 26 26 GLU N N 15 120.179 0.006 . 1 . 91 . A 26 GLU N . 25065 2 163 . 1 1 27 27 ARG H H 1 7.721 0.002 . 1 . 80 . A 27 ARG H . 25065 2 164 . 1 1 27 27 ARG HA H 1 4.459 0.010 . 1 . 462 . A 27 ARG HA . 25065 2 165 . 1 1 27 27 ARG HB2 H 1 1.703 0.010 . 2 . 465 . A 27 ARG HB2 . 25065 2 166 . 1 1 27 27 ARG HB3 H 1 1.650 0.010 . 2 . 683 . A 27 ARG HB3 . 25065 2 167 . 1 1 27 27 ARG HG2 H 1 1.473 0.010 . 2 . 685 . A 27 ARG HG2 . 25065 2 168 . 1 1 27 27 ARG HG3 H 1 1.436 0.010 . 2 . 686 . A 27 ARG HG3 . 25065 2 169 . 1 1 27 27 ARG N N 15 115.511 0.02 . 1 . 81 . A 27 ARG N . 25065 2 170 . 1 1 28 28 VAL H H 1 8.332 0.002 . 1 . 146 . A 28 VAL H . 25065 2 171 . 1 1 28 28 VAL HA H 1 4.067 0.010 . 1 . 479 . A 28 VAL HA . 25065 2 172 . 1 1 28 28 VAL HB H 1 2.012 0.010 . 1 . 480 . A 28 VAL HB . 25065 2 173 . 1 1 28 28 VAL HG11 H 1 1.019 0.010 . 2 . 625 . A 28 VAL HG11 . 25065 2 174 . 1 1 28 28 VAL HG12 H 1 1.019 0.010 . 2 . 625 . A 28 VAL HG12 . 25065 2 175 . 1 1 28 28 VAL HG13 H 1 1.019 0.010 . 2 . 625 . A 28 VAL HG13 . 25065 2 176 . 1 1 28 28 VAL HG21 H 1 0.818 0.010 . 2 . 481 . A 28 VAL HG21 . 25065 2 177 . 1 1 28 28 VAL HG22 H 1 0.818 0.010 . 2 . 481 . A 28 VAL HG22 . 25065 2 178 . 1 1 28 28 VAL HG23 H 1 0.818 0.010 . 2 . 481 . A 28 VAL HG23 . 25065 2 179 . 1 1 28 28 VAL N N 15 123.868 0.029 . 1 . 147 . A 28 VAL N . 25065 2 180 . 1 1 29 29 GLY H H 1 9.207 0.0 . 1 . 134 . A 29 GLY H . 25065 2 181 . 1 1 29 29 GLY HA2 H 1 4.450 0.010 . 2 . 188 . A 29 GLY HA2 . 25065 2 182 . 1 1 29 29 GLY HA3 H 1 3.662 0.010 . 2 . 187 . A 29 GLY HA3 . 25065 2 183 . 1 1 29 29 GLY N N 15 115.445 0.0 . 1 . 135 . A 29 GLY N . 25065 2 184 . 1 1 30 30 VAL H H 1 8.143 0.0 . 1 . 118 . A 30 VAL H . 25065 2 185 . 1 1 30 30 VAL HA H 1 3.570 0.010 . 1 . 186 . A 30 VAL HA . 25065 2 186 . 1 1 30 30 VAL HB H 1 1.990 0.010 . 1 . 483 . A 30 VAL HB . 25065 2 187 . 1 1 30 30 VAL HG11 H 1 0.814 0.010 . 1 . 185 . A 30 VAL HG11 . 25065 2 188 . 1 1 30 30 VAL HG12 H 1 0.814 0.010 . 1 . 185 . A 30 VAL HG12 . 25065 2 189 . 1 1 30 30 VAL HG13 H 1 0.814 0.010 . 1 . 185 . A 30 VAL HG13 . 25065 2 190 . 1 1 30 30 VAL HG21 H 1 0.814 0.010 . 1 . 563 . A 30 VAL HG21 . 25065 2 191 . 1 1 30 30 VAL HG22 H 1 0.814 0.010 . 1 . 563 . A 30 VAL HG22 . 25065 2 192 . 1 1 30 30 VAL HG23 H 1 0.814 0.010 . 1 . 563 . A 30 VAL HG23 . 25065 2 193 . 1 1 30 30 VAL N N 15 112.052 0.011 . 1 . 119 . A 30 VAL N . 25065 2 194 . 1 1 31 31 ASP H H 1 8.133 0.001 . 1 . 194 . A 31 ASP H . 25065 2 195 . 1 1 31 31 ASP HA H 1 5.035 0.010 . 1 . 196 . A 31 ASP HA . 25065 2 196 . 1 1 31 31 ASP HB2 H 1 2.947 0.010 . 2 . 197 . A 31 ASP HB2 . 25065 2 197 . 1 1 31 31 ASP HB3 H 1 2.461 0.010 . 2 . 198 . A 31 ASP HB3 . 25065 2 198 . 1 1 31 31 ASP N N 15 116.122 0.005 . 1 . 195 . A 31 ASP N . 25065 2 199 . 1 1 32 32 ASP H H 1 7.277 0.0 . 1 . 117 . A 32 ASP H . 25065 2 200 . 1 1 32 32 ASP HA H 1 4.608 0.010 . 1 . 189 . A 32 ASP HA . 25065 2 201 . 1 1 32 32 ASP HB2 H 1 2.414 0.010 . 2 . 191 . A 32 ASP HB2 . 25065 2 202 . 1 1 32 32 ASP HB3 H 1 2.932 0.010 . 2 . 496 . A 32 ASP HB3 . 25065 2 203 . 1 1 32 32 ASP N N 15 122.749 0.003 . 1 . 193 . A 32 ASP N . 25065 2 204 . 1 1 33 33 ALA H H 1 8.889 0.001 . 1 . 59 . A 33 ALA H . 25065 2 205 . 1 1 33 33 ALA HA H 1 4.075 0.010 . 1 . 190 . A 33 ALA HA . 25065 2 206 . 1 1 33 33 ALA HB1 H 1 1.338 0.010 . 1 . 192 . A 33 ALA HB1 . 25065 2 207 . 1 1 33 33 ALA HB2 H 1 1.338 0.010 . 1 . 192 . A 33 ALA HB2 . 25065 2 208 . 1 1 33 33 ALA HB3 H 1 1.338 0.010 . 1 . 192 . A 33 ALA HB3 . 25065 2 209 . 1 1 33 33 ALA N N 15 123.491 0.006 . 1 . 60 . A 33 ALA N . 25065 2 210 . 1 1 34 34 PHE H H 1 8.386 0.003 . 1 . 76 . A 34 PHE H . 25065 2 211 . 1 1 34 34 PHE HA H 1 3.944 0.010 . 1 . 497 . A 34 PHE HA . 25065 2 212 . 1 1 34 34 PHE HB2 H 1 2.820 0.010 . 2 . 501 . A 34 PHE HB2 . 25065 2 213 . 1 1 34 34 PHE HB3 H 1 3.267 0.010 . 2 . 498 . A 34 PHE HB3 . 25065 2 214 . 1 1 34 34 PHE HD1 H 1 6.508 0.010 . 3 . 1882 . A 34 PHE HD1 . 25065 2 215 . 1 1 34 34 PHE HD2 H 1 6.508 0.010 . 3 . 1882 . A 34 PHE HD2 . 25065 2 216 . 1 1 34 34 PHE HE1 H 1 6.914 0.010 . 3 . 1883 . A 34 PHE HE1 . 25065 2 217 . 1 1 34 34 PHE HE2 H 1 6.914 0.010 . 3 . 1883 . A 34 PHE HE2 . 25065 2 218 . 1 1 34 34 PHE HZ H 1 6.830 0.010 . 1 . 1891 . A 34 PHE HZ . 25065 2 219 . 1 1 34 34 PHE N N 15 121.105 0.033 . 1 . 77 . A 34 PHE N . 25065 2 220 . 1 1 35 35 HIS H H 1 8.357 0.010 . 1 . 3 . A 35 HIS H . 25065 2 221 . 1 1 35 35 HIS HA H 1 4.306 0.010 . 1 . 448 . A 35 HIS HA . 25065 2 222 . 1 1 35 35 HIS HD2 H 1 7.035 0.010 . 1 . 1892 . A 35 HIS HD2 . 25065 2 223 . 1 1 36 36 ASP H H 1 6.731 0.0 . 1 . 86 . A 36 ASP H . 25065 2 224 . 1 1 36 36 ASP HA H 1 4.488 0.010 . 1 . 165 . A 36 ASP HA . 25065 2 225 . 1 1 36 36 ASP HB2 H 1 2.715 0.010 . 1 . 750 . A 36 ASP HB2 . 25065 2 226 . 1 1 36 36 ASP HB3 H 1 2.715 0.010 . 1 . 500 . A 36 ASP HB3 . 25065 2 227 . 1 1 36 36 ASP N N 15 122.544 0.018 . 1 . 87 . A 36 ASP N . 25065 2 228 . 1 1 37 37 LEU H H 1 7.039 0.0 . 1 . 53 . A 37 LEU H . 25065 2 229 . 1 1 37 37 LEU HA H 1 4.340 0.010 . 1 . 166 . A 37 LEU HA . 25065 2 230 . 1 1 37 37 LEU HB2 H 1 1.553 0.010 . 2 . 180 . A 37 LEU HB2 . 25065 2 231 . 1 1 37 37 LEU HB3 H 1 1.776 0.010 . 2 . 502 . A 37 LEU HB3 . 25065 2 232 . 1 1 37 37 LEU HG H 1 1.722 0.010 . 1 . 810 . A 37 LEU HG . 25065 2 233 . 1 1 37 37 LEU HD11 H 1 0.898 0.010 . 1 . 585 . A 37 LEU HD11 . 25065 2 234 . 1 1 37 37 LEU HD12 H 1 0.898 0.010 . 1 . 585 . A 37 LEU HD12 . 25065 2 235 . 1 1 37 37 LEU HD13 H 1 0.898 0.010 . 1 . 585 . A 37 LEU HD13 . 25065 2 236 . 1 1 37 37 LEU HD21 H 1 0.898 0.010 . 1 . 587 . A 37 LEU HD21 . 25065 2 237 . 1 1 37 37 LEU HD22 H 1 0.898 0.010 . 1 . 587 . A 37 LEU HD22 . 25065 2 238 . 1 1 37 37 LEU HD23 H 1 0.898 0.010 . 1 . 587 . A 37 LEU HD23 . 25065 2 239 . 1 1 37 37 LEU N N 15 118.926 0.019 . 1 . 54 . A 37 LEU N . 25065 2 240 . 1 1 38 38 GLY H H 1 7.444 0.002 . 1 . 27 . A 38 GLY H . 25065 2 241 . 1 1 38 38 GLY HA2 H 1 3.624 0.010 . 2 . 174 . A 38 GLY HA2 . 25065 2 242 . 1 1 38 38 GLY HA3 H 1 4.170 0.010 . 2 . 167 . A 38 GLY HA3 . 25065 2 243 . 1 1 38 38 GLY N N 15 104.806 0.024 . 1 . 28 . A 38 GLY N . 25065 2 244 . 1 1 39 39 GLY H H 1 7.631 0.0 . 1 . 103 . A 39 GLY H . 25065 2 245 . 1 1 39 39 GLY HA2 H 1 2.100 0.010 . 2 . 179 . A 39 GLY HA2 . 25065 2 246 . 1 1 39 39 GLY HA3 H 1 3.011 0.010 . 2 . 178 . A 39 GLY HA3 . 25065 2 247 . 1 1 39 39 GLY N N 15 107.362 0.007 . 1 . 104 . A 39 GLY N . 25065 2 248 . 1 1 40 40 SER H H 1 6.786 0.001 . 1 . 45 . A 40 SER H . 25065 2 249 . 1 1 40 40 SER HA H 1 4.924 0.010 . 1 . 307 . A 40 SER HA . 25065 2 250 . 1 1 40 40 SER HB2 H 1 4.403 0.010 . 2 . 582 . A 40 SER HB2 . 25065 2 251 . 1 1 40 40 SER HB3 H 1 3.991 0.010 . 2 . 746 . A 40 SER HB3 . 25065 2 252 . 1 1 40 40 SER N N 15 116.669 0.034 . 1 . 46 . A 40 SER N . 25065 2 253 . 1 1 42 42 ALA HA H 1 4.191 0.010 . 1 . 628 . A 42 ALA HA . 25065 2 254 . 1 1 43 43 LEU H H 1 7.809 0.001 . 1 . 47 . A 43 LEU H . 25065 2 255 . 1 1 43 43 LEU HA H 1 4.157 0.010 . 1 . 503 . A 43 LEU HA . 25065 2 256 . 1 1 43 43 LEU HB2 H 1 1.445 0.010 . 1 . 1350 . A 43 LEU HB2 . 25065 2 257 . 1 1 43 43 LEU HB3 H 1 1.763 0.010 . 1 . 504 . A 43 LEU HB3 . 25065 2 258 . 1 1 43 43 LEU HG H 1 1.763 0.010 . 1 . 1833 . A 43 LEU HG . 25065 2 259 . 1 1 43 43 LEU HD11 H 1 1.007 0.010 . 2 . 591 . A 43 LEU HD11 . 25065 2 260 . 1 1 43 43 LEU HD12 H 1 1.007 0.010 . 2 . 591 . A 43 LEU HD12 . 25065 2 261 . 1 1 43 43 LEU HD13 H 1 1.007 0.010 . 2 . 591 . A 43 LEU HD13 . 25065 2 262 . 1 1 43 43 LEU HD21 H 1 0.921 0.010 . 2 . 590 . A 43 LEU HD21 . 25065 2 263 . 1 1 43 43 LEU HD22 H 1 0.921 0.010 . 2 . 590 . A 43 LEU HD22 . 25065 2 264 . 1 1 43 43 LEU HD23 H 1 0.921 0.010 . 2 . 590 . A 43 LEU HD23 . 25065 2 265 . 1 1 43 43 LEU N N 15 118.761 0.019 . 1 . 48 . A 43 LEU N . 25065 2 266 . 1 1 44 44 ALA H H 1 8.850 0.0 . 1 . 19 . A 44 ALA H . 25065 2 267 . 1 1 44 44 ALA HA H 1 3.596 0.010 . 1 . 175 . A 44 ALA HA . 25065 2 268 . 1 1 44 44 ALA HB1 H 1 1.450 0.010 . 1 . 181 . A 44 ALA HB1 . 25065 2 269 . 1 1 44 44 ALA HB2 H 1 1.450 0.010 . 1 . 181 . A 44 ALA HB2 . 25065 2 270 . 1 1 44 44 ALA HB3 H 1 1.450 0.010 . 1 . 181 . A 44 ALA HB3 . 25065 2 271 . 1 1 44 44 ALA N N 15 123.530 0.001 . 1 . 20 . A 44 ALA N . 25065 2 272 . 1 1 45 45 MET H H 1 7.662 0.002 . 1 . 93 . A 45 MET H . 25065 2 273 . 1 1 45 45 MET HA H 1 4.191 0.010 . 1 . 168 . A 45 MET HA . 25065 2 274 . 1 1 45 45 MET HB2 H 1 2.123 0.010 . 2 . 1751 . A 45 MET HB2 . 25065 2 275 . 1 1 45 45 MET HB3 H 1 2.222 0.010 . 2 . 630 . A 45 MET HB3 . 25065 2 276 . 1 1 45 45 MET HG2 H 1 2.706 0.010 . 2 . 823 . A 45 MET HG2 . 25065 2 277 . 1 1 45 45 MET HG3 H 1 2.783 0.010 . 2 . 822 . A 45 MET HG3 . 25065 2 278 . 1 1 45 45 MET HE1 H 1 2.123 0.010 . 1 . 1683 . A 45 MET HE1 . 25065 2 279 . 1 1 45 45 MET HE2 H 1 2.123 0.010 . 1 . 1683 . A 45 MET HE2 . 25065 2 280 . 1 1 45 45 MET HE3 H 1 2.123 0.010 . 1 . 1683 . A 45 MET HE3 . 25065 2 281 . 1 1 45 45 MET N N 15 115.036 0.015 . 1 . 94 . A 45 MET N . 25065 2 282 . 1 1 46 46 ARG H H 1 7.223 0.001 . 1 . 128 . A 46 ARG H . 25065 2 283 . 1 1 46 46 ARG HA H 1 4.176 0.010 . 1 . 321 . A 46 ARG HA . 25065 2 284 . 1 1 46 46 ARG HB2 H 1 2.032 0.010 . 1 . 695 . A 46 ARG HB2 . 25065 2 285 . 1 1 46 46 ARG HB3 H 1 2.032 0.010 . 1 . 507 . A 46 ARG HB3 . 25065 2 286 . 1 1 46 46 ARG HG2 H 1 1.839 0.010 . 2 . 698 . A 46 ARG HG2 . 25065 2 287 . 1 1 46 46 ARG HG3 H 1 1.718 0.010 . 2 . 697 . A 46 ARG HG3 . 25065 2 288 . 1 1 46 46 ARG N N 15 120.039 0.031 . 1 . 129 . A 46 ARG N . 25065 2 289 . 1 1 47 47 LEU H H 1 8.211 0.002 . 1 . 132 . A 47 LEU H . 25065 2 290 . 1 1 47 47 LEU HA H 1 3.884 0.010 . 1 . 322 . A 47 LEU HA . 25065 2 291 . 1 1 47 47 LEU HB2 H 1 1.907 0.010 . 2 . 508 . A 47 LEU HB2 . 25065 2 292 . 1 1 47 47 LEU HB3 H 1 1.216 0.010 . 2 . 509 . A 47 LEU HB3 . 25065 2 293 . 1 1 47 47 LEU HG H 1 1.317 0.010 . 1 . 825 . A 47 LEU HG . 25065 2 294 . 1 1 47 47 LEU HD11 H 1 0.153 0.010 . 2 . 593 . A 47 LEU HD11 . 25065 2 295 . 1 1 47 47 LEU HD12 H 1 0.153 0.010 . 2 . 593 . A 47 LEU HD12 . 25065 2 296 . 1 1 47 47 LEU HD13 H 1 0.153 0.010 . 2 . 593 . A 47 LEU HD13 . 25065 2 297 . 1 1 47 47 LEU HD21 H 1 0.779 0.010 . 2 . 1691 . A 47 LEU HD21 . 25065 2 298 . 1 1 47 47 LEU HD22 H 1 0.779 0.010 . 2 . 1691 . A 47 LEU HD22 . 25065 2 299 . 1 1 47 47 LEU HD23 H 1 0.779 0.010 . 2 . 1691 . A 47 LEU HD23 . 25065 2 300 . 1 1 47 47 LEU N N 15 121.331 0.08 . 1 . 133 . A 47 LEU N . 25065 2 301 . 1 1 48 48 ILE H H 1 8.541 0.001 . 1 . 67 . A 48 ILE H . 25065 2 302 . 1 1 48 48 ILE HA H 1 3.541 0.010 . 1 . 176 . A 48 ILE HA . 25065 2 303 . 1 1 48 48 ILE HB H 1 1.973 0.010 . 1 . 510 . A 48 ILE HB . 25065 2 304 . 1 1 48 48 ILE HG12 H 1 1.265 0.010 . 2 . 791 . A 48 ILE HG12 . 25065 2 305 . 1 1 48 48 ILE HG13 H 1 1.499 0.010 . 2 . 790 . A 48 ILE HG13 . 25065 2 306 . 1 1 48 48 ILE HG21 H 1 1.005 0.010 . 1 . 787 . A 48 ILE HG21 . 25065 2 307 . 1 1 48 48 ILE HG22 H 1 1.005 0.010 . 1 . 787 . A 48 ILE HG22 . 25065 2 308 . 1 1 48 48 ILE HG23 H 1 1.005 0.010 . 1 . 787 . A 48 ILE HG23 . 25065 2 309 . 1 1 48 48 ILE HD11 H 1 0.717 0.010 . 1 . 788 . A 48 ILE HD11 . 25065 2 310 . 1 1 48 48 ILE HD12 H 1 0.717 0.010 . 1 . 788 . A 48 ILE HD12 . 25065 2 311 . 1 1 48 48 ILE HD13 H 1 0.717 0.010 . 1 . 788 . A 48 ILE HD13 . 25065 2 312 . 1 1 48 48 ILE N N 15 119.029 0.014 . 1 . 68 . A 48 ILE N . 25065 2 313 . 1 1 49 49 ALA H H 1 7.599 0.0 . 1 . 126 . A 49 ALA H . 25065 2 314 . 1 1 49 49 ALA HA H 1 4.189 0.010 . 1 . 169 . A 49 ALA HA . 25065 2 315 . 1 1 49 49 ALA HB1 H 1 1.541 0.010 . 1 . 182 . A 49 ALA HB1 . 25065 2 316 . 1 1 49 49 ALA HB2 H 1 1.541 0.010 . 1 . 182 . A 49 ALA HB2 . 25065 2 317 . 1 1 49 49 ALA HB3 H 1 1.541 0.010 . 1 . 182 . A 49 ALA HB3 . 25065 2 318 . 1 1 49 49 ALA N N 15 123.860 0.05 . 1 . 127 . A 49 ALA N . 25065 2 319 . 1 1 50 50 ARG H H 1 7.961 0.001 . 1 . 51 . A 50 ARG H . 25065 2 320 . 1 1 50 50 ARG HA H 1 4.222 0.010 . 1 . 170 . A 50 ARG HA . 25065 2 321 . 1 1 50 50 ARG HB2 H 1 1.907 0.010 . 2 . 754 . A 50 ARG HB2 . 25065 2 322 . 1 1 50 50 ARG HB3 H 1 2.019 0.010 . 2 . 755 . A 50 ARG HB3 . 25065 2 323 . 1 1 50 50 ARG HG2 H 1 0.812 0.010 . 2 . 1680 . A 50 ARG HG2 . 25065 2 324 . 1 1 50 50 ARG HG3 H 1 0.748 0.010 . 2 . 1681 . A 50 ARG HG3 . 25065 2 325 . 1 1 50 50 ARG HD2 H 1 3.465 0.010 . 2 . 1677 . A 50 ARG HD2 . 25065 2 326 . 1 1 50 50 ARG HD3 H 1 3.129 0.010 . 2 . 1679 . A 50 ARG HD3 . 25065 2 327 . 1 1 50 50 ARG N N 15 118.716 0.05 . 1 . 52 . A 50 ARG N . 25065 2 328 . 1 1 51 51 ILE H H 1 8.849 0.002 . 1 . 23 . A 51 ILE H . 25065 2 329 . 1 1 51 51 ILE HA H 1 3.346 0.010 . 1 . 177 . A 51 ILE HA . 25065 2 330 . 1 1 51 51 ILE HB H 1 1.995 0.010 . 1 . 512 . A 51 ILE HB . 25065 2 331 . 1 1 51 51 ILE HG12 H 1 1.916 0.010 . 2 . 813 . A 51 ILE HG12 . 25065 2 332 . 1 1 51 51 ILE HG13 H 1 0.643 0.010 . 2 . 812 . A 51 ILE HG13 . 25065 2 333 . 1 1 51 51 ILE HG21 H 1 0.826 0.010 . 1 . 793 . A 51 ILE HG21 . 25065 2 334 . 1 1 51 51 ILE HG22 H 1 0.826 0.010 . 1 . 793 . A 51 ILE HG22 . 25065 2 335 . 1 1 51 51 ILE HG23 H 1 0.826 0.010 . 1 . 793 . A 51 ILE HG23 . 25065 2 336 . 1 1 51 51 ILE HD11 H 1 0.643 0.010 . 1 . 815 . A 51 ILE HD11 . 25065 2 337 . 1 1 51 51 ILE HD12 H 1 0.643 0.010 . 1 . 815 . A 51 ILE HD12 . 25065 2 338 . 1 1 51 51 ILE HD13 H 1 0.643 0.010 . 1 . 815 . A 51 ILE HD13 . 25065 2 339 . 1 1 51 51 ILE N N 15 121.235 0.02 . 1 . 24 . A 51 ILE N . 25065 2 340 . 1 1 52 52 ARG H H 1 7.839 0.0 . 1 . 101 . A 52 ARG H . 25065 2 341 . 1 1 52 52 ARG HA H 1 4.053 0.010 . 1 . 171 . A 52 ARG HA . 25065 2 342 . 1 1 52 52 ARG HB2 H 1 1.934 0.010 . 2 . 828 . A 52 ARG HB2 . 25065 2 343 . 1 1 52 52 ARG HB3 H 1 1.995 0.010 . 2 . 827 . A 52 ARG HB3 . 25065 2 344 . 1 1 52 52 ARG HG2 H 1 1.475 0.010 . 1 . 832 . A 52 ARG HG2 . 25065 2 345 . 1 1 52 52 ARG HG3 H 1 1.475 0.010 . 1 . 833 . A 52 ARG HG3 . 25065 2 346 . 1 1 52 52 ARG HD2 H 1 3.059 0.010 . 1 . 830 . A 52 ARG HD2 . 25065 2 347 . 1 1 52 52 ARG N N 15 121.382 0.017 . 1 . 102 . A 52 ARG N . 25065 2 348 . 1 1 53 53 GLU H H 1 7.842 0.001 . 1 . 55 . A 53 GLU H . 25065 2 349 . 1 1 53 53 GLU HA H 1 3.953 0.010 . 1 . 173 . A 53 GLU HA . 25065 2 350 . 1 1 53 53 GLU HB2 H 1 2.254 0.010 . 2 . 206 . A 53 GLU HB2 . 25065 2 351 . 1 1 53 53 GLU HB3 H 1 2.069 0.010 . 2 . 511 . A 53 GLU HB3 . 25065 2 352 . 1 1 53 53 GLU HG2 H 1 2.254 0.010 . 2 . 623 . A 53 GLU HG2 . 25065 2 353 . 1 1 53 53 GLU HG3 H 1 2.510 0.010 . 2 . 1696 . A 53 GLU HG3 . 25065 2 354 . 1 1 53 53 GLU N N 15 118.986 0.012 . 1 . 56 . A 53 GLU N . 25065 2 355 . 1 1 54 54 GLU H H 1 8.504 0.001 . 1 . 120 . A 54 GLU H . 25065 2 356 . 1 1 54 54 GLU HA H 1 4.339 0.010 . 1 . 202 . A 54 GLU HA . 25065 2 357 . 1 1 54 54 GLU HB2 H 1 1.764 0.010 . 2 . 205 . A 54 GLU HB2 . 25065 2 358 . 1 1 54 54 GLU HB3 H 1 2.134 0.010 . 2 . 513 . A 54 GLU HB3 . 25065 2 359 . 1 1 54 54 GLU HG2 H 1 2.332 0.010 . 2 . 844 . A 54 GLU HG2 . 25065 2 360 . 1 1 54 54 GLU HG3 H 1 2.530 0.010 . 2 . 845 . A 54 GLU HG3 . 25065 2 361 . 1 1 54 54 GLU N N 15 114.520 0.006 . 1 . 121 . A 54 GLU N . 25065 2 362 . 1 1 55 55 LEU H H 1 8.636 0.001 . 1 . 99 . A 55 LEU H . 25065 2 363 . 1 1 55 55 LEU HA H 1 4.669 0.010 . 1 . 351 . A 55 LEU HA . 25065 2 364 . 1 1 55 55 LEU HB2 H 1 1.921 0.010 . 2 . 204 . A 55 LEU HB2 . 25065 2 365 . 1 1 55 55 LEU HB3 H 1 1.588 0.010 . 2 . 514 . A 55 LEU HB3 . 25065 2 366 . 1 1 55 55 LEU HG H 1 1.498 0.010 . 1 . 596 . A 55 LEU HG . 25065 2 367 . 1 1 55 55 LEU HD11 H 1 0.910 0.010 . 2 . 1669 . A 55 LEU HD11 . 25065 2 368 . 1 1 55 55 LEU HD12 H 1 0.910 0.010 . 2 . 1669 . A 55 LEU HD12 . 25065 2 369 . 1 1 55 55 LEU HD13 H 1 0.910 0.010 . 2 . 1669 . A 55 LEU HD13 . 25065 2 370 . 1 1 55 55 LEU HD21 H 1 0.825 0.010 . 2 . 594 . A 55 LEU HD21 . 25065 2 371 . 1 1 55 55 LEU HD22 H 1 0.825 0.010 . 2 . 594 . A 55 LEU HD22 . 25065 2 372 . 1 1 55 55 LEU HD23 H 1 0.825 0.010 . 2 . 594 . A 55 LEU HD23 . 25065 2 373 . 1 1 55 55 LEU N N 15 115.706 0.015 . 1 . 100 . A 55 LEU N . 25065 2 374 . 1 1 56 56 GLY H H 1 7.700 0.010 . 1 . 113 . A 56 GLY H . 25065 2 375 . 1 1 56 56 GLY HA2 H 1 3.940 0.010 . 1 . 352 . A 56 GLY HA2 . 25065 2 376 . 1 1 56 56 GLY HA3 H 1 3.940 0.010 . 1 . 1697 . A 56 GLY HA3 . 25065 2 377 . 1 1 56 56 GLY N N 15 108.055 0.10 . 1 . 114 . A 56 GLY N . 25065 2 378 . 1 1 57 57 VAL H H 1 6.522 0.001 . 1 . 199 . A 57 VAL H . 25065 2 379 . 1 1 57 57 VAL HA H 1 4.407 0.010 . 1 . 200 . A 57 VAL HA . 25065 2 380 . 1 1 57 57 VAL HB H 1 1.667 0.010 . 1 . 203 . A 57 VAL HB . 25065 2 381 . 1 1 57 57 VAL HG11 H 1 0.732 0.010 . 1 . 565 . A 57 VAL HG11 . 25065 2 382 . 1 1 57 57 VAL HG12 H 1 0.732 0.010 . 1 . 565 . A 57 VAL HG12 . 25065 2 383 . 1 1 57 57 VAL HG13 H 1 0.732 0.010 . 1 . 565 . A 57 VAL HG13 . 25065 2 384 . 1 1 57 57 VAL HG21 H 1 0.732 0.010 . 1 . 847 . A 57 VAL HG21 . 25065 2 385 . 1 1 57 57 VAL HG22 H 1 0.732 0.010 . 1 . 847 . A 57 VAL HG22 . 25065 2 386 . 1 1 57 57 VAL HG23 H 1 0.732 0.010 . 1 . 847 . A 57 VAL HG23 . 25065 2 387 . 1 1 57 57 VAL N N 15 113.314 0.011 . 1 . 201 . A 57 VAL N . 25065 2 388 . 1 1 58 58 ASP H H 1 8.551 0.001 . 1 . 88 . A 58 ASP H . 25065 2 389 . 1 1 58 58 ASP HA H 1 4.679 0.010 . 1 . 387 . A 58 ASP HA . 25065 2 390 . 1 1 58 58 ASP HB2 H 1 2.532 0.010 . 2 . 388 . A 58 ASP HB2 . 25065 2 391 . 1 1 58 58 ASP HB3 H 1 2.394 0.010 . 2 . 389 . A 58 ASP HB3 . 25065 2 392 . 1 1 58 58 ASP N N 15 124.593 0.031 . 1 . 89 . A 58 ASP N . 25065 2 393 . 1 1 59 59 LEU H H 1 8.397 0.002 . 1 . 515 . A 59 LEU H . 25065 2 394 . 1 1 59 59 LEU HA H 1 4.524 0.010 . 1 . 516 . A 59 LEU HA . 25065 2 395 . 1 1 59 59 LEU HB2 H 1 1.047 0.010 . 2 . 849 . A 59 LEU HB2 . 25065 2 396 . 1 1 59 59 LEU HB3 H 1 1.730 0.010 . 2 . 848 . A 59 LEU HB3 . 25065 2 397 . 1 1 59 59 LEU HD11 H 1 0.640 0.010 . 2 . 853 . A 59 LEU HD11 . 25065 2 398 . 1 1 59 59 LEU HD12 H 1 0.640 0.010 . 2 . 853 . A 59 LEU HD12 . 25065 2 399 . 1 1 59 59 LEU HD13 H 1 0.640 0.010 . 2 . 853 . A 59 LEU HD13 . 25065 2 400 . 1 1 59 59 LEU HD21 H 1 0.704 0.010 . 2 . 851 . A 59 LEU HD21 . 25065 2 401 . 1 1 59 59 LEU HD22 H 1 0.704 0.010 . 2 . 851 . A 59 LEU HD22 . 25065 2 402 . 1 1 59 59 LEU HD23 H 1 0.704 0.010 . 2 . 851 . A 59 LEU HD23 . 25065 2 403 . 1 1 59 59 LEU N N 15 127.466 0.069 . 1 . 383 . A 59 LEU N . 25065 2 404 . 1 1 60 60 PRO HA H 1 4.407 0.010 . 1 . 553 . A 60 PRO HA . 25065 2 405 . 1 1 60 60 PRO HB2 H 1 2.414 0.010 . 2 . 554 . A 60 PRO HB2 . 25065 2 406 . 1 1 60 60 PRO HB3 H 1 1.753 0.010 . 2 . 624 . A 60 PRO HB3 . 25065 2 407 . 1 1 60 60 PRO HG2 H 1 1.951 0.010 . 1 . 857 . A 60 PRO HG2 . 25065 2 408 . 1 1 60 60 PRO HG3 H 1 1.951 0.010 . 1 . 856 . A 60 PRO HG3 . 25065 2 409 . 1 1 61 61 ILE H H 1 8.746 0.003 . 1 . 548 . A 61 ILE H . 25065 2 410 . 1 1 61 61 ILE HA H 1 3.634 0.010 . 1 . 1440 . A 61 ILE HA . 25065 2 411 . 1 1 61 61 ILE HB H 1 1.746 0.008 . 1 . 555 . A 61 ILE HB . 25065 2 412 . 1 1 61 61 ILE HG13 H 1 0.985 0.010 . 1 . 795 . A 61 ILE HG13 . 25065 2 413 . 1 1 61 61 ILE HG21 H 1 0.869 0.010 . 1 . 799 . A 61 ILE HG21 . 25065 2 414 . 1 1 61 61 ILE HG22 H 1 0.869 0.010 . 1 . 799 . A 61 ILE HG22 . 25065 2 415 . 1 1 61 61 ILE HG23 H 1 0.869 0.010 . 1 . 799 . A 61 ILE HG23 . 25065 2 416 . 1 1 61 61 ILE HD11 H 1 0.869 0.010 . 1 . 797 . A 61 ILE HD11 . 25065 2 417 . 1 1 61 61 ILE HD12 H 1 0.869 0.010 . 1 . 797 . A 61 ILE HD12 . 25065 2 418 . 1 1 61 61 ILE HD13 H 1 0.869 0.010 . 1 . 797 . A 61 ILE HD13 . 25065 2 419 . 1 1 61 61 ILE N N 15 126.386 0.029 . 1 . 549 . A 61 ILE N . 25065 2 420 . 1 1 62 62 ARG H H 1 8.382 0.0 . 1 . 15 . A 62 ARG H . 25065 2 421 . 1 1 62 62 ARG HA H 1 3.997 0.010 . 1 . 404 . A 62 ARG HA . 25065 2 422 . 1 1 62 62 ARG HB3 H 1 1.753 0.010 . 1 . 521 . A 62 ARG HB3 . 25065 2 423 . 1 1 62 62 ARG HG2 H 1 1.655 0.010 . 1 . 758 . A 62 ARG HG2 . 25065 2 424 . 1 1 62 62 ARG HG3 H 1 1.655 0.010 . 1 . 757 . A 62 ARG HG3 . 25065 2 425 . 1 1 62 62 ARG N N 15 118.312 0.002 . 1 . 16 . A 62 ARG N . 25065 2 426 . 1 1 63 63 GLN H H 1 7.429 0.003 . 1 . 17 . A 63 GLN H . 25065 2 427 . 1 1 63 63 GLN HA H 1 4.004 0.010 . 1 . 405 . A 63 GLN HA . 25065 2 428 . 1 1 63 63 GLN HB2 H 1 2.062 0.010 . 2 . 517 . A 63 GLN HB2 . 25065 2 429 . 1 1 63 63 GLN HB3 H 1 1.944 0.010 . 2 . 518 . A 63 GLN HB3 . 25065 2 430 . 1 1 63 63 GLN HG2 H 1 2.165 0.01 . 1 . 610 . A 63 GLN HG2 . 25065 2 431 . 1 1 63 63 GLN HG3 H 1 2.165 0.01 . 1 . 752 . A 63 GLN HG3 . 25065 2 432 . 1 1 63 63 GLN HE21 H 1 7.738 0.003 . 1 . 1844 . A 63 GLN HE21 . 25065 2 433 . 1 1 63 63 GLN HE22 H 1 7.070 0.002 . 1 . 1843 . A 63 GLN HE22 . 25065 2 434 . 1 1 63 63 GLN N N 15 118.042 0.03 . 1 . 18 . A 63 GLN N . 25065 2 435 . 1 1 63 63 GLN NE2 N 15 114.564 0.017 . 1 . 75 . A 63 GLN NE2 . 25065 2 436 . 1 1 64 64 LEU H H 1 7.246 0.0 . 1 . 107 . A 64 LEU H . 25065 2 437 . 1 1 64 64 LEU HA H 1 3.831 0.010 . 1 . 172 . A 64 LEU HA . 25065 2 438 . 1 1 64 64 LEU HB2 H 1 1.052 0.010 . 2 . 520 . A 64 LEU HB2 . 25065 2 439 . 1 1 64 64 LEU HB3 H 1 1.611 0.010 . 2 . 519 . A 64 LEU HB3 . 25065 2 440 . 1 1 64 64 LEU HG H 1 0.998 0.010 . 1 . 598 . A 64 LEU HG . 25065 2 441 . 1 1 64 64 LEU HD21 H 1 0.161 0.010 . 1 . 602 . A 64 LEU HD21 . 25065 2 442 . 1 1 64 64 LEU HD22 H 1 0.161 0.010 . 1 . 602 . A 64 LEU HD22 . 25065 2 443 . 1 1 64 64 LEU HD23 H 1 0.161 0.010 . 1 . 602 . A 64 LEU HD23 . 25065 2 444 . 1 1 64 64 LEU N N 15 119.859 0.015 . 1 . 108 . A 64 LEU N . 25065 2 445 . 1 1 65 65 PHE H H 1 7.414 0.003 . 1 . 69 . A 65 PHE H . 25065 2 446 . 1 1 65 65 PHE HA H 1 4.262 0.010 . 1 . 406 . A 65 PHE HA . 25065 2 447 . 1 1 65 65 PHE HB2 H 1 3.179 0.010 . 2 . 409 . A 65 PHE HB2 . 25065 2 448 . 1 1 65 65 PHE HB3 H 1 2.883 0.010 . 2 . 408 . A 65 PHE HB3 . 25065 2 449 . 1 1 65 65 PHE HZ H 1 7.229 0.010 . 1 . 1888 . A 65 PHE HZ . 25065 2 450 . 1 1 65 65 PHE N N 15 112.448 0.045 . 1 . 70 . A 65 PHE N . 25065 2 451 . 1 1 66 66 SER H H 1 7.639 0.002 . 1 . 73 . A 66 SER H . 25065 2 452 . 1 1 66 66 SER HA H 1 4.361 0.010 . 1 . 407 . A 66 SER HA . 25065 2 453 . 1 1 66 66 SER HB2 H 1 3.961 0.010 . 1 . 747 . A 66 SER HB2 . 25065 2 454 . 1 1 66 66 SER HB3 H 1 3.961 0.010 . 1 . 581 . A 66 SER HB3 . 25065 2 455 . 1 1 66 66 SER N N 15 114.044 0.005 . 1 . 74 . A 66 SER N . 25065 2 456 . 1 1 67 67 SER H H 1 7.678 0.010 . 1 . 1842 . A 67 SER H . 25065 2 457 . 1 1 67 67 SER HB2 H 1 3.665 0.010 . 1 . 1839 . A 67 SER HB2 . 25065 2 458 . 1 1 67 67 SER N N 15 115.358 0.10 . 1 . 1841 . A 67 SER N . 25065 2 459 . 1 1 68 68 PRO HA H 1 4.974 0.010 . 1 . 675 . A 68 PRO HA . 25065 2 460 . 1 1 68 68 PRO HB2 H 1 2.359 0.010 . 2 . 676 . A 68 PRO HB2 . 25065 2 461 . 1 1 68 68 PRO HB3 H 1 2.474 0.010 . 2 . 677 . A 68 PRO HB3 . 25065 2 462 . 1 1 68 68 PRO HD2 H 1 3.771 0.010 . 2 . 739 . A 68 PRO HD2 . 25065 2 463 . 1 1 68 68 PRO HD3 H 1 3.421 0.010 . 2 . 738 . A 68 PRO HD3 . 25065 2 464 . 1 1 69 69 THR H H 1 8.241 0.001 . 1 . 669 . A 69 THR H . 25065 2 465 . 1 1 69 69 THR HA H 1 5.518 0.010 . 1 . 674 . A 69 THR HA . 25065 2 466 . 1 1 69 69 THR HB H 1 4.675 0.010 . 1 . 749 . A 69 THR HB . 25065 2 467 . 1 1 69 69 THR HG21 H 1 1.013 0.010 . 1 . 865 . A 69 THR HG21 . 25065 2 468 . 1 1 69 69 THR HG22 H 1 1.013 0.010 . 1 . 865 . A 69 THR HG22 . 25065 2 469 . 1 1 69 69 THR HG23 H 1 1.013 0.010 . 1 . 865 . A 69 THR HG23 . 25065 2 470 . 1 1 69 69 THR N N 15 119.410 0.01 . 1 . 668 . A 69 THR N . 25065 2 471 . 1 1 70 70 PRO HA H 1 3.793 0.010 . 1 . 522 . A 70 PRO HA . 25065 2 472 . 1 1 70 70 PRO HB2 H 1 1.584 0.010 . 2 . 525 . A 70 PRO HB2 . 25065 2 473 . 1 1 70 70 PRO HB3 H 1 1.865 0.010 . 2 . 526 . A 70 PRO HB3 . 25065 2 474 . 1 1 70 70 PRO HG2 H 1 1.992 0.010 . 1 . 1664 . A 70 PRO HG2 . 25065 2 475 . 1 1 70 70 PRO HG3 H 1 1.992 0.010 . 1 . 1665 . A 70 PRO HG3 . 25065 2 476 . 1 1 70 70 PRO HD3 H 1 3.567 0.010 . 1 . 1666 . A 70 PRO HD3 . 25065 2 477 . 1 1 71 71 ALA H H 1 8.792 0.0 . 1 . 57 . A 71 ALA H . 25065 2 478 . 1 1 71 71 ALA HA H 1 4.111 0.010 . 1 . 207 . A 71 ALA HA . 25065 2 479 . 1 1 71 71 ALA HB1 H 1 1.291 0.010 . 1 . 524 . A 71 ALA HB1 . 25065 2 480 . 1 1 71 71 ALA HB2 H 1 1.291 0.010 . 1 . 524 . A 71 ALA HB2 . 25065 2 481 . 1 1 71 71 ALA HB3 H 1 1.291 0.010 . 1 . 524 . A 71 ALA HB3 . 25065 2 482 . 1 1 71 71 ALA N N 15 116.083 0.005 . 1 . 58 . A 71 ALA N . 25065 2 483 . 1 1 72 72 GLY H H 1 8.178 0.0 . 1 . 122 . A 72 GLY H . 25065 2 484 . 1 1 72 72 GLY HA2 H 1 3.994 0.010 . 2 . 208 . A 72 GLY HA2 . 25065 2 485 . 1 1 72 72 GLY HA3 H 1 3.708 0.010 . 2 . 209 . A 72 GLY HA3 . 25065 2 486 . 1 1 72 72 GLY N N 15 108.980 0.007 . 1 . 123 . A 72 GLY N . 25065 2 487 . 1 1 73 73 VAL H H 1 9.147 0.002 . 1 . 37 . A 73 VAL H . 25065 2 488 . 1 1 73 73 VAL HA H 1 3.563 0.010 . 1 . 215 . A 73 VAL HA . 25065 2 489 . 1 1 73 73 VAL HB H 1 2.039 0.010 . 1 . 523 . A 73 VAL HB . 25065 2 490 . 1 1 73 73 VAL HG11 H 1 0.808 0.010 . 2 . 569 . A 73 VAL HG11 . 25065 2 491 . 1 1 73 73 VAL HG12 H 1 0.808 0.010 . 2 . 569 . A 73 VAL HG12 . 25065 2 492 . 1 1 73 73 VAL HG13 H 1 0.808 0.010 . 2 . 569 . A 73 VAL HG13 . 25065 2 493 . 1 1 73 73 VAL HG21 H 1 1.125 0.010 . 2 . 568 . A 73 VAL HG21 . 25065 2 494 . 1 1 73 73 VAL HG22 H 1 1.125 0.010 . 2 . 568 . A 73 VAL HG22 . 25065 2 495 . 1 1 73 73 VAL HG23 H 1 1.125 0.010 . 2 . 568 . A 73 VAL HG23 . 25065 2 496 . 1 1 73 73 VAL N N 15 126.432 0.015 . 1 . 38 . A 73 VAL N . 25065 2 497 . 1 1 74 74 ALA H H 1 8.656 0.0 . 1 . 35 . A 74 ALA H . 25065 2 498 . 1 1 74 74 ALA HA H 1 3.762 0.010 . 1 . 210 . A 74 ALA HA . 25065 2 499 . 1 1 74 74 ALA HB1 H 1 1.410 0.010 . 1 . 216 . A 74 ALA HB1 . 25065 2 500 . 1 1 74 74 ALA HB2 H 1 1.410 0.010 . 1 . 216 . A 74 ALA HB2 . 25065 2 501 . 1 1 74 74 ALA HB3 H 1 1.410 0.010 . 1 . 216 . A 74 ALA HB3 . 25065 2 502 . 1 1 74 74 ALA N N 15 121.459 0.006 . 1 . 36 . A 74 ALA N . 25065 2 503 . 1 1 75 75 ARG H H 1 7.673 0.003 . 1 . 9 . A 75 ARG H . 25065 2 504 . 1 1 75 75 ARG HA H 1 4.028 0.010 . 1 . 214 . A 75 ARG HA . 25065 2 505 . 1 1 75 75 ARG HB3 H 1 1.986 0.010 . 1 . 836 . A 75 ARG HB3 . 25065 2 506 . 1 1 75 75 ARG HG2 H 1 1.558 0.010 . 2 . 838 . A 75 ARG HG2 . 25065 2 507 . 1 1 75 75 ARG HG3 H 1 1.851 0.010 . 2 . 839 . A 75 ARG HG3 . 25065 2 508 . 1 1 75 75 ARG HD2 H 1 3.294 0.010 . 1 . 841 . A 75 ARG HD2 . 25065 2 509 . 1 1 75 75 ARG N N 15 118.077 0.047 . 1 . 10 . A 75 ARG N . 25065 2 510 . 1 1 76 76 ALA H H 1 7.864 0.0 . 1 . 95 . A 76 ALA H . 25065 2 511 . 1 1 76 76 ALA HA H 1 4.146 0.010 . 1 . 211 . A 76 ALA HA . 25065 2 512 . 1 1 76 76 ALA HB1 H 1 1.449 0.010 . 1 . 217 . A 76 ALA HB1 . 25065 2 513 . 1 1 76 76 ALA HB2 H 1 1.449 0.010 . 1 . 217 . A 76 ALA HB2 . 25065 2 514 . 1 1 76 76 ALA HB3 H 1 1.449 0.010 . 1 . 217 . A 76 ALA HB3 . 25065 2 515 . 1 1 76 76 ALA N N 15 123.573 0.006 . 1 . 96 . A 76 ALA N . 25065 2 516 . 1 1 77 77 LEU H H 1 8.448 0.002 . 1 . 140 . A 77 LEU H . 25065 2 517 . 1 1 77 77 LEU HA H 1 3.971 0.010 . 1 . 212 . A 77 LEU HA . 25065 2 518 . 1 1 77 77 LEU HB2 H 1 1.829 0.010 . 2 . 527 . A 77 LEU HB2 . 25065 2 519 . 1 1 77 77 LEU HB3 H 1 1.453 0.010 . 2 . 528 . A 77 LEU HB3 . 25065 2 520 . 1 1 77 77 LEU HG H 1 1.947 0.010 . 1 . 1776 . A 77 LEU HG . 25065 2 521 . 1 1 77 77 LEU HD11 H 1 0.710 0.010 . 1 . 604 . A 77 LEU HD11 . 25065 2 522 . 1 1 77 77 LEU HD12 H 1 0.710 0.010 . 1 . 604 . A 77 LEU HD12 . 25065 2 523 . 1 1 77 77 LEU HD13 H 1 0.710 0.010 . 1 . 604 . A 77 LEU HD13 . 25065 2 524 . 1 1 77 77 LEU HD21 H 1 0.710 0.010 . 1 . 606 . A 77 LEU HD21 . 25065 2 525 . 1 1 77 77 LEU HD22 H 1 0.710 0.010 . 1 . 606 . A 77 LEU HD22 . 25065 2 526 . 1 1 77 77 LEU HD23 H 1 0.710 0.010 . 1 . 606 . A 77 LEU HD23 . 25065 2 527 . 1 1 77 77 LEU N N 15 117.932 0.125 . 1 . 141 . A 77 LEU N . 25065 2 528 . 1 1 78 78 ALA H H 1 7.765 0.010 . 1 . 82 . A 78 ALA H . 25065 2 529 . 1 1 78 78 ALA HA H 1 4.149 0.010 . 1 . 220 . A 78 ALA HA . 25065 2 530 . 1 1 78 78 ALA HB1 H 1 1.467 0.010 . 1 . 218 . A 78 ALA HB1 . 25065 2 531 . 1 1 78 78 ALA HB2 H 1 1.467 0.010 . 1 . 218 . A 78 ALA HB2 . 25065 2 532 . 1 1 78 78 ALA HB3 H 1 1.467 0.010 . 1 . 218 . A 78 ALA HB3 . 25065 2 533 . 1 1 78 78 ALA N N 15 121.744 0.10 . 1 . 83 . A 78 ALA N . 25065 2 534 . 1 1 79 79 ALA H H 1 7.596 0.001 . 1 . 142 . A 79 ALA H . 25065 2 535 . 1 1 79 79 ALA HA H 1 4.198 0.010 . 1 . 213 . A 79 ALA HA . 25065 2 536 . 1 1 79 79 ALA HB1 H 1 1.437 0.010 . 1 . 219 . A 79 ALA HB1 . 25065 2 537 . 1 1 79 79 ALA HB2 H 1 1.437 0.010 . 1 . 219 . A 79 ALA HB2 . 25065 2 538 . 1 1 79 79 ALA HB3 H 1 1.437 0.010 . 1 . 219 . A 79 ALA HB3 . 25065 2 539 . 1 1 79 79 ALA N N 15 119.991 0.021 . 1 . 143 . A 79 ALA N . 25065 2 540 . 1 1 80 80 LYS H H 1 7.768 0.010 . 1 . 642 . A 80 LYS H . 25065 2 541 . 1 1 80 80 LYS HB2 H 1 1.721 0.010 . 1 . 722 . A 80 LYS HB2 . 25065 2 542 . 1 1 80 80 LYS N N 15 118.173 0.10 . 1 . 641 . A 80 LYS N . 25065 2 543 . 1 1 82 82 ALA H H 1 7.806 0.010 . 1 . 84 . A 82 ALA H . 25065 2 544 . 1 1 82 82 ALA N N 15 121.892 0.10 . 1 . 85 . A 82 ALA N . 25065 2 545 . 1 1 84 84 TRP HE1 H 1 10.104 0.010 . 1 . 5 . A 84 TRP HE1 . 25065 2 546 . 1 1 84 84 TRP HZ2 H 1 7.398 0.010 . 1 . 1685 . A 84 TRP HZ2 . 25065 2 547 . 1 1 84 84 TRP HH2 H 1 7.158 0.010 . 1 . 1813 . A 84 TRP HH2 . 25065 2 548 . 1 1 84 84 TRP NE1 N 15 129.309 0.10 . 1 . 1695 . A 84 TRP NE1 . 25065 2 549 . 1 1 88 88 GLN HA H 1 4.224 0.010 . 1 . 532 . A 88 GLN HA . 25065 2 550 . 1 1 88 88 GLN HG3 H 1 2.185 0.010 . 1 . 613 . A 88 GLN HG3 . 25065 2 551 . 1 1 88 88 GLN HE21 H 1 6.807 0.010 . 1 . 105 . A 88 GLN HE21 . 25065 2 552 . 1 1 88 88 GLN HE22 H 1 7.417 0.010 . 1 . 145 . A 88 GLN HE22 . 25065 2 553 . 1 1 88 88 GLN NE2 N 15 112.647 0.10 . 1 . 106 . A 88 GLN NE2 . 25065 2 554 . 1 1 89 89 PHE H H 1 8.141 0.010 . 1 . 1 . A 89 PHE H . 25065 2 555 . 1 1 89 89 PHE N N 15 120.627 0.10 . 1 . 2 . A 89 PHE N . 25065 2 556 . 1 1 90 90 GLU HA H 1 4.219 0.010 . 1 . 435 . A 90 GLU HA . 25065 2 557 . 1 1 90 90 GLU HB2 H 1 2.003 0.010 . 1 . 439 . A 90 GLU HB2 . 25065 2 558 . 1 1 91 91 LYS H H 1 7.887 0.004 . 1 . 97 . A 91 LYS H . 25065 2 559 . 1 1 91 91 LYS HA H 1 4.092 0.010 . 1 . 436 . A 91 LYS HA . 25065 2 560 . 1 1 91 91 LYS HB2 H 1 1.794 0.010 . 2 . 440 . A 91 LYS HB2 . 25065 2 561 . 1 1 91 91 LYS HB3 H 1 1.676 0.010 . 2 . 441 . A 91 LYS HB3 . 25065 2 562 . 1 1 91 91 LYS HG2 H 1 1.355 0.010 . 1 . 730 . A 91 LYS HG2 . 25065 2 563 . 1 1 91 91 LYS HG3 H 1 1.355 0.010 . 1 . 729 . A 91 LYS HG3 . 25065 2 564 . 1 1 91 91 LYS HD3 H 1 1.676 0.010 . 1 . 727 . A 91 LYS HD3 . 25065 2 565 . 1 1 91 91 LYS N N 15 127.403 0.016 . 1 . 98 . A 91 LYS N . 25065 2 stop_ save_ save_assigned_chem_shift_list_1_2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2_3 _Assigned_chem_shift_list.Entry_ID 25065 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H NOESY' . . isotropic 25065 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 25065 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA HA H 1 4.299 0.01 . 1 . 570 . A 2 ALA HA . 25065 3 2 . 1 1 2 2 ALA HB1 H 1 1.312 0.01 . 1 . 772 . A 2 ALA HB1 . 25065 3 3 . 1 1 2 2 ALA HB2 H 1 1.312 0.01 . 1 . 772 . A 2 ALA HB2 . 25065 3 4 . 1 1 2 2 ALA HB3 H 1 1.312 0.01 . 1 . 772 . A 2 ALA HB3 . 25065 3 5 . 1 1 3 3 MET H H 1 8.445 0.01 . 1 . 417 . A 3 MET H . 25065 3 6 . 1 1 3 3 MET HA H 1 4.411 0.01 . 1 . 571 . A 3 MET HA . 25065 3 7 . 1 1 3 3 MET HB2 H 1 2.028 0.01 . 2 . 774 . A 3 MET HB2 . 25065 3 8 . 1 1 3 3 MET HB3 H 1 2.027 0.01 . 2 . 775 . A 3 MET HB3 . 25065 3 9 . 1 1 3 3 MET HG2 H 1 2.576 0.01 . 2 . 470 . A 3 MET HG2 . 25065 3 10 . 1 1 3 3 MET HG3 H 1 2.576 0.01 . 2 . 773 . A 3 MET HG3 . 25065 3 11 . 1 1 3 3 MET HE1 H 1 2.093 0.01 . 1 . 807 . A 3 MET HE1 . 25065 3 12 . 1 1 3 3 MET HE2 H 1 2.093 0.01 . 1 . 807 . A 3 MET HE2 . 25065 3 13 . 1 1 3 3 MET HE3 H 1 2.093 0.01 . 1 . 807 . A 3 MET HE3 . 25065 3 14 . 1 1 4 4 ALA HA H 1 4.241 0.01 . 1 . 484 . A 4 ALA HA . 25065 3 15 . 1 1 4 4 ALA HB1 H 1 1.312 0.01 . 1 . 485 . A 4 ALA HB1 . 25065 3 16 . 1 1 4 4 ALA HB2 H 1 1.312 0.01 . 1 . 485 . A 4 ALA HB2 . 25065 3 17 . 1 1 4 4 ALA HB3 H 1 1.312 0.01 . 1 . 485 . A 4 ALA HB3 . 25065 3 18 . 1 1 5 5 LYS H H 1 8.258 0.01 . 1 . 33 . A 5 LYS H . 25065 3 19 . 1 1 5 5 LYS HA H 1 4.241 0.01 . 1 . 364 . A 5 LYS HA . 25065 3 20 . 1 1 5 5 LYS HB2 H 1 1.731 0.01 . 2 . 702 . A 5 LYS HB2 . 25065 3 21 . 1 1 5 5 LYS HB3 H 1 1.718 0.01 . 2 . 362 . A 5 LYS HB3 . 25065 3 22 . 1 1 5 5 LYS HG2 H 1 1.388 0.01 . 2 . 708 . A 5 LYS HG2 . 25065 3 23 . 1 1 5 5 LYS HG3 H 1 1.434 0.01 . 2 . 707 . A 5 LYS HG3 . 25065 3 24 . 1 1 5 5 LYS HD2 H 1 1.638 0.01 . 1 . 711 . A 5 LYS HD2 . 25065 3 25 . 1 1 5 5 LYS HD3 H 1 1.638 0.01 . 1 . 710 . A 5 LYS HD3 . 25065 3 26 . 1 1 5 5 LYS HE2 H 1 2.970 0.01 . 2 . 705 . A 5 LYS HE2 . 25065 3 27 . 1 1 5 5 LYS HE3 H 1 2.972 0.01 . 2 . 704 . A 5 LYS HE3 . 25065 3 28 . 1 1 6 6 ALA H H 1 8.401 0.01 . 1 . 138 . A 6 ALA H . 25065 3 29 . 1 1 6 6 ALA HA H 1 4.558 0.01 . 1 . 801 . A 6 ALA HA . 25065 3 30 . 1 1 6 6 ALA HB1 H 1 1.339 0.01 . 1 . 363 . A 6 ALA HB1 . 25065 3 31 . 1 1 6 6 ALA HB2 H 1 1.339 0.01 . 1 . 363 . A 6 ALA HB2 . 25065 3 32 . 1 1 6 6 ALA HB3 H 1 1.339 0.01 . 1 . 363 . A 6 ALA HB3 . 25065 3 33 . 1 1 7 7 PRO HA H 1 4.316 0.01 . 1 . 663 . A 7 PRO HA . 25065 3 34 . 1 1 7 7 PRO HB2 H 1 2.191 0.01 . 2 . 664 . A 7 PRO HB2 . 25065 3 35 . 1 1 7 7 PRO HB3 H 1 1.803 0.01 . 2 . 667 . A 7 PRO HB3 . 25065 3 36 . 1 1 7 7 PRO HG2 H 1 2.007 0.01 . 1 . 732 . A 7 PRO HG2 . 25065 3 37 . 1 1 7 7 PRO HG3 H 1 2.007 0.01 . 1 . 778 . A 7 PRO HG3 . 25065 3 38 . 1 1 7 7 PRO HD2 H 1 3.372 0.01 . 2 . 736 . A 7 PRO HD2 . 25065 3 39 . 1 1 7 7 PRO HD3 H 1 3.699 0.01 . 2 . 734 . A 7 PRO HD3 . 25065 3 40 . 1 1 8 8 GLU H H 1 8.734 0.01 . 1 . 652 . A 8 GLU H . 25065 3 41 . 1 1 8 8 GLU HA H 1 4.378 0.01 . 1 . 662 . A 8 GLU HA . 25065 3 42 . 1 1 8 8 GLU HB2 H 1 1.899 0.01 . 2 . 665 . A 8 GLU HB2 . 25065 3 43 . 1 1 8 8 GLU HB3 H 1 2.014 0.01 . 2 . 666 . A 8 GLU HB3 . 25065 3 44 . 1 1 8 8 GLU HG2 H 1 2.243 0.01 . 2 . 763 . A 8 GLU HG2 . 25065 3 45 . 1 1 8 8 GLU HG3 H 1 2.243 0.01 . 2 . 764 . A 8 GLU HG3 . 25065 3 46 . 1 1 9 9 SER H H 1 8.701 0.01 . 1 . 656 . A 9 SER H . 25065 3 47 . 1 1 9 9 SER HA H 1 4.506 0.01 . 1 . 1822 . A 9 SER HA . 25065 3 48 . 1 1 9 9 SER HB2 H 1 3.905 0.01 . 2 . 1615 . A 9 SER HB2 . 25065 3 49 . 1 1 9 9 SER HB3 H 1 4.237 0.01 . 2 . 1614 . A 9 SER HB3 . 25065 3 50 . 1 1 10 10 ALA H H 1 8.577 0.01 . 1 . 647 . A 10 ALA H . 25065 3 51 . 1 1 10 10 ALA HA H 1 4.096 0.01 . 1 . 646 . A 10 ALA HA . 25065 3 52 . 1 1 10 10 ALA HB1 H 1 1.470 0.01 . 1 . 649 . A 10 ALA HB1 . 25065 3 53 . 1 1 10 10 ALA HB2 H 1 1.470 0.01 . 1 . 649 . A 10 ALA HB2 . 25065 3 54 . 1 1 10 10 ALA HB3 H 1 1.470 0.01 . 1 . 649 . A 10 ALA HB3 . 25065 3 55 . 1 1 11 11 THR H H 1 8.189 0.01 . 1 . 115 . A 11 THR H . 25065 3 56 . 1 1 11 11 THR HA H 1 3.804 0.01 . 1 . 454 . A 11 THR HA . 25065 3 57 . 1 1 11 11 THR HB H 1 3.987 0.01 . 1 . 583 . A 11 THR HB . 25065 3 58 . 1 1 11 11 THR HG21 H 1 1.203 0.01 . 1 . 805 . A 11 THR HG21 . 25065 3 59 . 1 1 11 11 THR HG22 H 1 1.203 0.01 . 1 . 805 . A 11 THR HG22 . 25065 3 60 . 1 1 11 11 THR HG23 H 1 1.203 0.01 . 1 . 805 . A 11 THR HG23 . 25065 3 61 . 1 1 12 12 GLU H H 1 8.074 0.01 . 1 . 124 . A 12 GLU H . 25065 3 62 . 1 1 12 12 GLU HA H 1 3.572 0.01 . 1 . 149 . A 12 GLU HA . 25065 3 63 . 1 1 12 12 GLU HB2 H 1 1.717 0.01 . 2 . 488 . A 12 GLU HB2 . 25065 3 64 . 1 1 12 12 GLU HB3 H 1 2.267 0.01 . 2 . 486 . A 12 GLU HB3 . 25065 3 65 . 1 1 12 12 GLU HG2 H 1 1.826 0.01 . 2 . 767 . A 12 GLU HG2 . 25065 3 66 . 1 1 12 12 GLU HG3 H 1 2.207 0.01 . 2 . 766 . A 12 GLU HG3 . 25065 3 67 . 1 1 13 13 LYS H H 1 8.163 0.01 . 1 . 61 . A 13 LYS H . 25065 3 68 . 1 1 13 13 LYS HA H 1 3.884 0.01 . 1 . 150 . A 13 LYS HA . 25065 3 69 . 1 1 13 13 LYS HB2 H 1 1.895 0.01 . 2 . 487 . A 13 LYS HB2 . 25065 3 70 . 1 1 13 13 LYS HB3 H 1 1.895 0.01 . 2 . 712 . A 13 LYS HB3 . 25065 3 71 . 1 1 13 13 LYS HG2 H 1 1.563 0.01 . 2 . 715 . A 13 LYS HG2 . 25065 3 72 . 1 1 13 13 LYS HG3 H 1 1.362 0.01 . 2 . 714 . A 13 LYS HG3 . 25065 3 73 . 1 1 13 13 LYS HD2 H 1 1.621 0.01 . 2 . 716 . A 13 LYS HD2 . 25065 3 74 . 1 1 13 13 LYS HD3 H 1 1.629 0.01 . 2 . 717 . A 13 LYS HD3 . 25065 3 75 . 1 1 13 13 LYS HE2 H 1 2.884 0.01 . 2 . 721 . A 13 LYS HE2 . 25065 3 76 . 1 1 13 13 LYS HE3 H 1 2.884 0.01 . 2 . 719 . A 13 LYS HE3 . 25065 3 77 . 1 1 14 14 VAL H H 1 7.752 0.01 . 1 . 109 . A 14 VAL H . 25065 3 78 . 1 1 14 14 VAL HA H 1 3.769 0.01 . 1 . 151 . A 14 VAL HA . 25065 3 79 . 1 1 14 14 VAL HB H 1 2.175 0.01 . 1 . 160 . A 14 VAL HB . 25065 3 80 . 1 1 14 14 VAL HG11 H 1 0.905 0.01 . 2 . 472 . A 14 VAL HG11 . 25065 3 81 . 1 1 14 14 VAL HG12 H 1 0.905 0.01 . 2 . 472 . A 14 VAL HG12 . 25065 3 82 . 1 1 14 14 VAL HG13 H 1 0.905 0.01 . 2 . 472 . A 14 VAL HG13 . 25065 3 83 . 1 1 14 14 VAL HG21 H 1 1.096 0.01 . 2 . 471 . A 14 VAL HG21 . 25065 3 84 . 1 1 14 14 VAL HG22 H 1 1.096 0.01 . 2 . 471 . A 14 VAL HG22 . 25065 3 85 . 1 1 14 14 VAL HG23 H 1 1.096 0.01 . 2 . 471 . A 14 VAL HG23 . 25065 3 86 . 1 1 15 15 LEU H H 1 8.324 0.01 . 1 . 71 . A 15 LEU H . 25065 3 87 . 1 1 15 15 LEU HA H 1 3.953 0.01 . 1 . 152 . A 15 LEU HA . 25065 3 88 . 1 1 15 15 LEU HB2 H 1 2.012 0.01 . 2 . 770 . A 15 LEU HB2 . 25065 3 89 . 1 1 15 15 LEU HB3 H 1 1.068 0.01 . 2 . 802 . A 15 LEU HB3 . 25065 3 90 . 1 1 15 15 LEU HG H 1 1.820 0.01 . 1 . 577 . A 15 LEU HG . 25065 3 91 . 1 1 15 15 LEU HD11 H 1 0.813 0.01 . 2 . 575 . A 15 LEU HD11 . 25065 3 92 . 1 1 15 15 LEU HD12 H 1 0.813 0.01 . 2 . 575 . A 15 LEU HD12 . 25065 3 93 . 1 1 15 15 LEU HD13 H 1 0.813 0.01 . 2 . 575 . A 15 LEU HD13 . 25065 3 94 . 1 1 15 15 LEU HD21 H 1 0.888 0.01 . 2 . 573 . A 15 LEU HD21 . 25065 3 95 . 1 1 15 15 LEU HD22 H 1 0.888 0.01 . 2 . 573 . A 15 LEU HD22 . 25065 3 96 . 1 1 15 15 LEU HD23 H 1 0.888 0.01 . 2 . 573 . A 15 LEU HD23 . 25065 3 97 . 1 1 16 16 CYS H H 1 8.507 0.01 . 1 . 39 . A 16 CYS H . 25065 3 98 . 1 1 16 16 CYS HA H 1 3.633 0.01 . 1 . 153 . A 16 CYS HA . 25065 3 99 . 1 1 16 16 CYS HB2 H 1 2.971 0.01 . 2 . 489 . A 16 CYS HB2 . 25065 3 100 . 1 1 16 16 CYS HB3 H 1 2.969 0.01 . 2 . 751 . A 16 CYS HB3 . 25065 3 101 . 1 1 17 17 ALA H H 1 7.609 0.01 . 1 . 13 . A 17 ALA H . 25065 3 102 . 1 1 17 17 ALA HA H 1 4.188 0.01 . 1 . 154 . A 17 ALA HA . 25065 3 103 . 1 1 17 17 ALA HB1 H 1 1.579 0.01 . 1 . 161 . A 17 ALA HB1 . 25065 3 104 . 1 1 17 17 ALA HB2 H 1 1.579 0.01 . 1 . 161 . A 17 ALA HB2 . 25065 3 105 . 1 1 17 17 ALA HB3 H 1 1.579 0.01 . 1 . 161 . A 17 ALA HB3 . 25065 3 106 . 1 1 18 18 LEU H H 1 8.687 0.01 . 1 . 63 . A 18 LEU H . 25065 3 107 . 1 1 18 18 LEU HA H 1 4.231 0.01 . 1 . 155 . A 18 LEU HA . 25065 3 108 . 1 1 18 18 LEU HB2 H 1 1.255 0.01 . 2 . 491 . A 18 LEU HB2 . 25065 3 109 . 1 1 18 18 LEU HB3 H 1 2.061 0.01 . 2 . 490 . A 18 LEU HB3 . 25065 3 110 . 1 1 18 18 LEU HG H 1 2.079 0.01 . 1 . 820 . A 18 LEU HG . 25065 3 111 . 1 1 18 18 LEU HD11 H 1 0.824 0.01 . 2 . 580 . A 18 LEU HD11 . 25065 3 112 . 1 1 18 18 LEU HD12 H 1 0.824 0.01 . 2 . 580 . A 18 LEU HD12 . 25065 3 113 . 1 1 18 18 LEU HD13 H 1 0.824 0.01 . 2 . 580 . A 18 LEU HD13 . 25065 3 114 . 1 1 18 18 LEU HD21 H 1 0.691 0.01 . 2 . 579 . A 18 LEU HD21 . 25065 3 115 . 1 1 18 18 LEU HD22 H 1 0.691 0.01 . 2 . 579 . A 18 LEU HD22 . 25065 3 116 . 1 1 18 18 LEU HD23 H 1 0.691 0.01 . 2 . 579 . A 18 LEU HD23 . 25065 3 117 . 1 1 19 19 TYR H H 1 9.158 0.01 . 1 . 65 . A 19 TYR H . 25065 3 118 . 1 1 19 19 TYR HA H 1 3.953 0.01 . 1 . 156 . A 19 TYR HA . 25065 3 119 . 1 1 19 19 TYR HB2 H 1 3.538 0.01 . 2 . 492 . A 19 TYR HB2 . 25065 3 120 . 1 1 19 19 TYR HB3 H 1 2.747 0.01 . 2 . 493 . A 19 TYR HB3 . 25065 3 121 . 1 1 19 19 TYR HD1 H 1 7.110 0.01 . 3 . 1881 . A 19 TYR HD1 . 25065 3 122 . 1 1 19 19 TYR HD2 H 1 7.110 0.01 . 3 . 1881 . A 19 TYR HD2 . 25065 3 123 . 1 1 19 19 TYR HE1 H 1 6.674 0.01 . 3 . 1880 . A 19 TYR HE1 . 25065 3 124 . 1 1 19 19 TYR HE2 H 1 6.674 0.01 . 3 . 1880 . A 19 TYR HE2 . 25065 3 125 . 1 1 20 20 ALA H H 1 7.786 0.01 . 1 . 49 . A 20 ALA H . 25065 3 126 . 1 1 20 20 ALA HA H 1 3.869 0.01 . 1 . 157 . A 20 ALA HA . 25065 3 127 . 1 1 20 20 ALA HB1 H 1 1.494 0.01 . 1 . 162 . A 20 ALA HB1 . 25065 3 128 . 1 1 20 20 ALA HB2 H 1 1.494 0.01 . 1 . 162 . A 20 ALA HB2 . 25065 3 129 . 1 1 20 20 ALA HB3 H 1 1.494 0.01 . 1 . 162 . A 20 ALA HB3 . 25065 3 130 . 1 1 21 21 GLU H H 1 8.059 0.01 . 1 . 21 . A 21 GLU H . 25065 3 131 . 1 1 21 21 GLU HA H 1 4.000 0.01 . 1 . 158 . A 21 GLU HA . 25065 3 132 . 1 1 21 21 GLU HB2 H 1 2.265 0.01 . 2 . 618 . A 21 GLU HB2 . 25065 3 133 . 1 1 21 21 GLU HB3 H 1 2.266 0.01 . 2 . 164 . A 21 GLU HB3 . 25065 3 134 . 1 1 21 21 GLU HG2 H 1 1.956 0.01 . 2 . 617 . A 21 GLU HG2 . 25065 3 135 . 1 1 21 21 GLU HG3 H 1 2.400 0.01 . 2 . 616 . A 21 GLU HG3 . 25065 3 136 . 1 1 22 22 ILE H H 1 8.296 0.01 . 1 . 25 . A 22 ILE H . 25065 3 137 . 1 1 22 22 ILE HA H 1 3.897 0.01 . 1 . 183 . A 22 ILE HA . 25065 3 138 . 1 1 22 22 ILE HB H 1 2.085 0.01 . 1 . 184 . A 22 ILE HB . 25065 3 139 . 1 1 22 22 ILE HG12 H 1 1.323 0.01 . 2 . 784 . A 22 ILE HG12 . 25065 3 140 . 1 1 22 22 ILE HG13 H 1 1.723 0.01 . 2 . 785 . A 22 ILE HG13 . 25065 3 141 . 1 1 22 22 ILE HG21 H 1 1.011 0.01 . 1 . 782 . A 22 ILE HG21 . 25065 3 142 . 1 1 22 22 ILE HG22 H 1 1.011 0.01 . 1 . 782 . A 22 ILE HG22 . 25065 3 143 . 1 1 22 22 ILE HG23 H 1 1.011 0.01 . 1 . 782 . A 22 ILE HG23 . 25065 3 144 . 1 1 22 22 ILE HD11 H 1 0.802 0.01 . 1 . 803 . A 22 ILE HD11 . 25065 3 145 . 1 1 22 22 ILE HD12 H 1 0.802 0.01 . 1 . 803 . A 22 ILE HD12 . 25065 3 146 . 1 1 22 22 ILE HD13 H 1 0.802 0.01 . 1 . 803 . A 22 ILE HD13 . 25065 3 147 . 1 1 23 23 LEU H H 1 8.472 0.01 . 1 . 43 . A 23 LEU H . 25065 3 148 . 1 1 23 23 LEU HA H 1 4.124 0.01 . 1 . 148 . A 23 LEU HA . 25065 3 149 . 1 1 23 23 LEU HB2 H 1 1.822 0.01 . 2 . 495 . A 23 LEU HB2 . 25065 3 150 . 1 1 23 23 LEU HB3 H 1 1.376 0.01 . 2 . 494 . A 23 LEU HB3 . 25065 3 151 . 1 1 23 23 LEU HG H 1 1.582 0.01 . 1 . 817 . A 23 LEU HG . 25065 3 152 . 1 1 23 23 LEU HD11 H 1 0.683 0.01 . 2 . 818 . A 23 LEU HD11 . 25065 3 153 . 1 1 23 23 LEU HD12 H 1 0.683 0.01 . 2 . 818 . A 23 LEU HD12 . 25065 3 154 . 1 1 23 23 LEU HD13 H 1 0.683 0.01 . 2 . 818 . A 23 LEU HD13 . 25065 3 155 . 1 1 23 23 LEU HD21 H 1 0.237 0.01 . 2 . 609 . A 23 LEU HD21 . 25065 3 156 . 1 1 23 23 LEU HD22 H 1 0.237 0.01 . 2 . 609 . A 23 LEU HD22 . 25065 3 157 . 1 1 23 23 LEU HD23 H 1 0.237 0.01 . 2 . 609 . A 23 LEU HD23 . 25065 3 158 . 1 1 24 24 GLY H H 1 7.856 0.01 . 1 . 111 . A 24 GLY H . 25065 3 159 . 1 1 24 24 GLY HA2 H 1 3.905 0.01 . 2 . 768 . A 24 GLY HA2 . 25065 3 160 . 1 1 24 24 GLY HA3 H 1 3.909 0.01 . 2 . 159 . A 24 GLY HA3 . 25065 3 161 . 1 1 25 25 VAL H H 1 7.345 0.01 . 1 . 78 . A 25 VAL H . 25065 3 162 . 1 1 25 25 VAL HA H 1 4.581 0.01 . 1 . 163 . A 25 VAL HA . 25065 3 163 . 1 1 25 25 VAL HB H 1 2.130 0.01 . 1 . 464 . A 25 VAL HB . 25065 3 164 . 1 1 25 25 VAL HG11 H 1 0.867 0.01 . 2 . 475 . A 25 VAL HG11 . 25065 3 165 . 1 1 25 25 VAL HG12 H 1 0.867 0.01 . 2 . 475 . A 25 VAL HG12 . 25065 3 166 . 1 1 25 25 VAL HG13 H 1 0.867 0.01 . 2 . 475 . A 25 VAL HG13 . 25065 3 167 . 1 1 25 25 VAL HG21 H 1 0.713 0.01 . 2 . 476 . A 25 VAL HG21 . 25065 3 168 . 1 1 25 25 VAL HG22 H 1 0.713 0.01 . 2 . 476 . A 25 VAL HG22 . 25065 3 169 . 1 1 25 25 VAL HG23 H 1 0.713 0.01 . 2 . 476 . A 25 VAL HG23 . 25065 3 170 . 1 1 26 26 GLU H H 1 8.425 0.01 . 1 . 90 . A 26 GLU H . 25065 3 171 . 1 1 26 26 GLU HA H 1 4.015 0.01 . 1 . 463 . A 26 GLU HA . 25065 3 172 . 1 1 26 26 GLU HB2 H 1 1.982 0.01 . 2 . 619 . A 26 GLU HB2 . 25065 3 173 . 1 1 26 26 GLU HB3 H 1 1.943 0.01 . 2 . 620 . A 26 GLU HB3 . 25065 3 174 . 1 1 26 26 GLU HG2 H 1 2.200 0.01 . 2 . 1827 . A 26 GLU HG2 . 25065 3 175 . 1 1 26 26 GLU HG3 H 1 2.305 0.01 . 2 . 1826 . A 26 GLU HG3 . 25065 3 176 . 1 1 27 27 ARG H H 1 7.722 0.01 . 1 . 80 . A 27 ARG H . 25065 3 177 . 1 1 27 27 ARG HA H 1 4.456 0.01 . 1 . 462 . A 27 ARG HA . 25065 3 178 . 1 1 27 27 ARG HB2 H 1 1.714 0.01 . 2 . 465 . A 27 ARG HB2 . 25065 3 179 . 1 1 27 27 ARG HB3 H 1 1.650 0.01 . 2 . 683 . A 27 ARG HB3 . 25065 3 180 . 1 1 27 27 ARG HG2 H 1 1.475 0.01 . 2 . 685 . A 27 ARG HG2 . 25065 3 181 . 1 1 27 27 ARG HG3 H 1 1.405 0.01 . 2 . 686 . A 27 ARG HG3 . 25065 3 182 . 1 1 27 27 ARG HD2 H 1 3.116 0.01 . 2 . 688 . A 27 ARG HD2 . 25065 3 183 . 1 1 27 27 ARG HD3 H 1 3.116 0.01 . 2 . 689 . A 27 ARG HD3 . 25065 3 184 . 1 1 28 28 VAL H H 1 8.335 0.01 . 1 . 146 . A 28 VAL H . 25065 3 185 . 1 1 28 28 VAL HA H 1 4.064 0.01 . 1 . 479 . A 28 VAL HA . 25065 3 186 . 1 1 28 28 VAL HB H 1 2.013 0.01 . 1 . 480 . A 28 VAL HB . 25065 3 187 . 1 1 28 28 VAL HG11 H 1 1.036 0.01 . 2 . 625 . A 28 VAL HG11 . 25065 3 188 . 1 1 28 28 VAL HG12 H 1 1.036 0.01 . 2 . 625 . A 28 VAL HG12 . 25065 3 189 . 1 1 28 28 VAL HG13 H 1 1.036 0.01 . 2 . 625 . A 28 VAL HG13 . 25065 3 190 . 1 1 28 28 VAL HG21 H 1 0.823 0.01 . 2 . 481 . A 28 VAL HG21 . 25065 3 191 . 1 1 28 28 VAL HG22 H 1 0.823 0.01 . 2 . 481 . A 28 VAL HG22 . 25065 3 192 . 1 1 28 28 VAL HG23 H 1 0.823 0.01 . 2 . 481 . A 28 VAL HG23 . 25065 3 193 . 1 1 29 29 GLY H H 1 9.213 0.01 . 1 . 134 . A 29 GLY H . 25065 3 194 . 1 1 29 29 GLY HA2 H 1 4.452 0.01 . 2 . 188 . A 29 GLY HA2 . 25065 3 195 . 1 1 29 29 GLY HA3 H 1 3.664 0.01 . 2 . 187 . A 29 GLY HA3 . 25065 3 196 . 1 1 30 30 VAL H H 1 8.145 0.01 . 1 . 118 . A 30 VAL H . 25065 3 197 . 1 1 30 30 VAL HA H 1 3.575 0.01 . 1 . 186 . A 30 VAL HA . 25065 3 198 . 1 1 30 30 VAL HB H 1 2.015 0.01 . 1 . 483 . A 30 VAL HB . 25065 3 199 . 1 1 30 30 VAL HG11 H 1 0.829 0.01 . 2 . 185 . A 30 VAL HG11 . 25065 3 200 . 1 1 30 30 VAL HG12 H 1 0.829 0.01 . 2 . 185 . A 30 VAL HG12 . 25065 3 201 . 1 1 30 30 VAL HG13 H 1 0.829 0.01 . 2 . 185 . A 30 VAL HG13 . 25065 3 202 . 1 1 30 30 VAL HG21 H 1 0.832 0.01 . 2 . 563 . A 30 VAL HG21 . 25065 3 203 . 1 1 30 30 VAL HG22 H 1 0.832 0.01 . 2 . 563 . A 30 VAL HG22 . 25065 3 204 . 1 1 30 30 VAL HG23 H 1 0.832 0.01 . 2 . 563 . A 30 VAL HG23 . 25065 3 205 . 1 1 31 31 ASP H H 1 8.135 0.01 . 1 . 194 . A 31 ASP H . 25065 3 206 . 1 1 31 31 ASP HA H 1 5.035 0.01 . 1 . 196 . A 31 ASP HA . 25065 3 207 . 1 1 31 31 ASP HB2 H 1 2.952 0.01 . 2 . 197 . A 31 ASP HB2 . 25065 3 208 . 1 1 31 31 ASP HB3 H 1 2.467 0.01 . 2 . 198 . A 31 ASP HB3 . 25065 3 209 . 1 1 32 32 ASP H H 1 7.282 0.01 . 1 . 117 . A 32 ASP H . 25065 3 210 . 1 1 32 32 ASP HA H 1 4.612 0.01 . 1 . 189 . A 32 ASP HA . 25065 3 211 . 1 1 32 32 ASP HB2 H 1 2.399 0.01 . 2 . 191 . A 32 ASP HB2 . 25065 3 212 . 1 1 32 32 ASP HB3 H 1 2.938 0.01 . 2 . 496 . A 32 ASP HB3 . 25065 3 213 . 1 1 33 33 ALA H H 1 8.891 0.01 . 1 . 59 . A 33 ALA H . 25065 3 214 . 1 1 33 33 ALA HA H 1 4.083 0.01 . 1 . 190 . A 33 ALA HA . 25065 3 215 . 1 1 33 33 ALA HB1 H 1 1.355 0.01 . 1 . 192 . A 33 ALA HB1 . 25065 3 216 . 1 1 33 33 ALA HB2 H 1 1.355 0.01 . 1 . 192 . A 33 ALA HB2 . 25065 3 217 . 1 1 33 33 ALA HB3 H 1 1.355 0.01 . 1 . 192 . A 33 ALA HB3 . 25065 3 218 . 1 1 34 34 PHE H H 1 8.395 0.01 . 1 . 76 . A 34 PHE H . 25065 3 219 . 1 1 34 34 PHE HA H 1 3.934 0.01 . 1 . 497 . A 34 PHE HA . 25065 3 220 . 1 1 34 34 PHE HB2 H 1 2.818 0.01 . 2 . 501 . A 34 PHE HB2 . 25065 3 221 . 1 1 34 34 PHE HB3 H 1 3.284 0.01 . 2 . 498 . A 34 PHE HB3 . 25065 3 222 . 1 1 34 34 PHE HD1 H 1 6.499 0.01 . 3 . 1882 . A 34 PHE HD1 . 25065 3 223 . 1 1 34 34 PHE HD2 H 1 6.499 0.01 . 3 . 1882 . A 34 PHE HD2 . 25065 3 224 . 1 1 34 34 PHE HE1 H 1 6.915 0.01 . 3 . 1883 . A 34 PHE HE1 . 25065 3 225 . 1 1 34 34 PHE HE2 H 1 6.915 0.01 . 3 . 1883 . A 34 PHE HE2 . 25065 3 226 . 1 1 34 34 PHE HZ H 1 6.851 0.01 . 1 . 1891 . A 34 PHE HZ . 25065 3 227 . 1 1 35 35 HIS H H 1 8.349 0.01 . 1 . 3 . A 35 HIS H . 25065 3 228 . 1 1 35 35 HIS HA H 1 4.298 0.01 . 1 . 448 . A 35 HIS HA . 25065 3 229 . 1 1 35 35 HIS HB2 H 1 3.124 0.01 . 2 . 1829 . A 35 HIS HB2 . 25065 3 230 . 1 1 35 35 HIS HB3 H 1 3.139 0.01 . 2 . 499 . A 35 HIS HB3 . 25065 3 231 . 1 1 35 35 HIS HD2 H 1 7.006 0.01 . 1 . 1892 . A 35 HIS HD2 . 25065 3 232 . 1 1 35 35 HIS HE1 H 1 7.464 0.01 . 1 . 1893 . A 35 HIS HE1 . 25065 3 233 . 1 1 36 36 ASP H H 1 6.735 0.01 . 1 . 86 . A 36 ASP H . 25065 3 234 . 1 1 36 36 ASP HA H 1 4.480 0.01 . 1 . 165 . A 36 ASP HA . 25065 3 235 . 1 1 36 36 ASP HB2 H 1 2.715 0.01 . 2 . 750 . A 36 ASP HB2 . 25065 3 236 . 1 1 36 36 ASP HB3 H 1 2.715 0.01 . 2 . 500 . A 36 ASP HB3 . 25065 3 237 . 1 1 37 37 LEU H H 1 7.046 0.01 . 1 . 53 . A 37 LEU H . 25065 3 238 . 1 1 37 37 LEU HA H 1 4.343 0.01 . 1 . 166 . A 37 LEU HA . 25065 3 239 . 1 1 37 37 LEU HB2 H 1 1.558 0.01 . 2 . 180 . A 37 LEU HB2 . 25065 3 240 . 1 1 37 37 LEU HB3 H 1 1.770 0.01 . 2 . 502 . A 37 LEU HB3 . 25065 3 241 . 1 1 37 37 LEU HG H 1 1.723 0.01 . 1 . 810 . A 37 LEU HG . 25065 3 242 . 1 1 37 37 LEU HD11 H 1 0.939 0.01 . 2 . 585 . A 37 LEU HD11 . 25065 3 243 . 1 1 37 37 LEU HD12 H 1 0.939 0.01 . 2 . 585 . A 37 LEU HD12 . 25065 3 244 . 1 1 37 37 LEU HD13 H 1 0.939 0.01 . 2 . 585 . A 37 LEU HD13 . 25065 3 245 . 1 1 37 37 LEU HD21 H 1 0.915 0.01 . 2 . 587 . A 37 LEU HD21 . 25065 3 246 . 1 1 37 37 LEU HD22 H 1 0.915 0.01 . 2 . 587 . A 37 LEU HD22 . 25065 3 247 . 1 1 37 37 LEU HD23 H 1 0.915 0.01 . 2 . 587 . A 37 LEU HD23 . 25065 3 248 . 1 1 38 38 GLY H H 1 7.446 0.01 . 1 . 27 . A 38 GLY H . 25065 3 249 . 1 1 38 38 GLY HA2 H 1 3.626 0.01 . 2 . 174 . A 38 GLY HA2 . 25065 3 250 . 1 1 38 38 GLY HA3 H 1 4.171 0.01 . 2 . 167 . A 38 GLY HA3 . 25065 3 251 . 1 1 39 39 GLY H H 1 7.631 0.01 . 1 . 103 . A 39 GLY H . 25065 3 252 . 1 1 39 39 GLY HA2 H 1 2.107 0.01 . 2 . 179 . A 39 GLY HA2 . 25065 3 253 . 1 1 39 39 GLY HA3 H 1 3.020 0.01 . 2 . 178 . A 39 GLY HA3 . 25065 3 254 . 1 1 40 40 SER H H 1 6.784 0.01 . 1 . 45 . A 40 SER H . 25065 3 255 . 1 1 40 40 SER HA H 1 4.932 0.01 . 1 . 307 . A 40 SER HA . 25065 3 256 . 1 1 40 40 SER HB2 H 1 4.386 0.01 . 2 . 582 . A 40 SER HB2 . 25065 3 257 . 1 1 40 40 SER HB3 H 1 3.992 0.01 . 2 . 746 . A 40 SER HB3 . 25065 3 258 . 1 1 42 42 ALA HA H 1 4.195 0.01 . 1 . 628 . A 42 ALA HA . 25065 3 259 . 1 1 42 42 ALA HB1 H 1 1.428 0.01 . 1 . 506 . A 42 ALA HB1 . 25065 3 260 . 1 1 42 42 ALA HB2 H 1 1.428 0.01 . 1 . 506 . A 42 ALA HB2 . 25065 3 261 . 1 1 42 42 ALA HB3 H 1 1.428 0.01 . 1 . 506 . A 42 ALA HB3 . 25065 3 262 . 1 1 43 43 LEU H H 1 7.810 0.01 . 1 . 47 . A 43 LEU H . 25065 3 263 . 1 1 43 43 LEU HA H 1 4.160 0.01 . 1 . 503 . A 43 LEU HA . 25065 3 264 . 1 1 43 43 LEU HB2 H 1 1.500 0.01 . 2 . 505 . A 43 LEU HB2 . 25065 3 265 . 1 1 43 43 LEU HB3 H 1 1.815 0.01 . 2 . 504 . A 43 LEU HB3 . 25065 3 266 . 1 1 43 43 LEU HG H 1 1.723 0.01 . 1 . 1833 . A 43 LEU HG . 25065 3 267 . 1 1 43 43 LEU HD11 H 1 0.956 0.01 . 2 . 591 . A 43 LEU HD11 . 25065 3 268 . 1 1 43 43 LEU HD12 H 1 0.956 0.01 . 2 . 591 . A 43 LEU HD12 . 25065 3 269 . 1 1 43 43 LEU HD13 H 1 0.956 0.01 . 2 . 591 . A 43 LEU HD13 . 25065 3 270 . 1 1 43 43 LEU HD21 H 1 0.927 0.01 . 2 . 590 . A 43 LEU HD21 . 25065 3 271 . 1 1 43 43 LEU HD22 H 1 0.927 0.01 . 2 . 590 . A 43 LEU HD22 . 25065 3 272 . 1 1 43 43 LEU HD23 H 1 0.927 0.01 . 2 . 590 . A 43 LEU HD23 . 25065 3 273 . 1 1 44 44 ALA H H 1 8.855 0.01 . 1 . 19 . A 44 ALA H . 25065 3 274 . 1 1 44 44 ALA HA H 1 3.587 0.01 . 1 . 175 . A 44 ALA HA . 25065 3 275 . 1 1 44 44 ALA HB1 H 1 1.457 0.01 . 1 . 181 . A 44 ALA HB1 . 25065 3 276 . 1 1 44 44 ALA HB2 H 1 1.457 0.01 . 1 . 181 . A 44 ALA HB2 . 25065 3 277 . 1 1 44 44 ALA HB3 H 1 1.457 0.01 . 1 . 181 . A 44 ALA HB3 . 25065 3 278 . 1 1 45 45 MET H H 1 7.665 0.01 . 1 . 93 . A 45 MET H . 25065 3 279 . 1 1 45 45 MET HA H 1 4.205 0.01 . 1 . 168 . A 45 MET HA . 25065 3 280 . 1 1 45 45 MET HB2 H 1 2.123 0.01 . 2 . 1751 . A 45 MET HB2 . 25065 3 281 . 1 1 45 45 MET HB3 H 1 2.224 0.01 . 2 . 630 . A 45 MET HB3 . 25065 3 282 . 1 1 45 45 MET HG2 H 1 2.711 0.01 . 2 . 823 . A 45 MET HG2 . 25065 3 283 . 1 1 45 45 MET HG3 H 1 2.764 0.01 . 2 . 822 . A 45 MET HG3 . 25065 3 284 . 1 1 45 45 MET HE1 H 1 2.106 0.01 . 1 . 1683 . A 45 MET HE1 . 25065 3 285 . 1 1 45 45 MET HE2 H 1 2.106 0.01 . 1 . 1683 . A 45 MET HE2 . 25065 3 286 . 1 1 45 45 MET HE3 H 1 2.106 0.01 . 1 . 1683 . A 45 MET HE3 . 25065 3 287 . 1 1 46 46 ARG H H 1 7.227 0.01 . 1 . 128 . A 46 ARG H . 25065 3 288 . 1 1 46 46 ARG HA H 1 4.187 0.01 . 1 . 321 . A 46 ARG HA . 25065 3 289 . 1 1 46 46 ARG HB2 H 1 2.038 0.01 . 2 . 695 . A 46 ARG HB2 . 25065 3 290 . 1 1 46 46 ARG HB3 H 1 2.038 0.01 . 2 . 507 . A 46 ARG HB3 . 25065 3 291 . 1 1 46 46 ARG HG2 H 1 1.851 0.01 . 2 . 698 . A 46 ARG HG2 . 25065 3 292 . 1 1 46 46 ARG HG3 H 1 1.741 0.01 . 2 . 697 . A 46 ARG HG3 . 25065 3 293 . 1 1 46 46 ARG HD2 H 1 3.273 0.01 . 2 . 700 . A 46 ARG HD2 . 25065 3 294 . 1 1 46 46 ARG HD3 H 1 3.206 0.01 . 2 . 701 . A 46 ARG HD3 . 25065 3 295 . 1 1 47 47 LEU H H 1 8.212 0.01 . 1 . 132 . A 47 LEU H . 25065 3 296 . 1 1 47 47 LEU HA H 1 3.891 0.01 . 1 . 322 . A 47 LEU HA . 25065 3 297 . 1 1 47 47 LEU HB2 H 1 1.914 0.01 . 2 . 508 . A 47 LEU HB2 . 25065 3 298 . 1 1 47 47 LEU HB3 H 1 1.225 0.01 . 2 . 509 . A 47 LEU HB3 . 25065 3 299 . 1 1 47 47 LEU HG H 1 1.303 0.01 . 1 . 825 . A 47 LEU HG . 25065 3 300 . 1 1 47 47 LEU HD11 H 1 0.172 0.01 . 2 . 593 . A 47 LEU HD11 . 25065 3 301 . 1 1 47 47 LEU HD12 H 1 0.172 0.01 . 2 . 593 . A 47 LEU HD12 . 25065 3 302 . 1 1 47 47 LEU HD13 H 1 0.172 0.01 . 2 . 593 . A 47 LEU HD13 . 25065 3 303 . 1 1 47 47 LEU HD21 H 1 0.765 0.01 . 2 . 1691 . A 47 LEU HD21 . 25065 3 304 . 1 1 47 47 LEU HD22 H 1 0.765 0.01 . 2 . 1691 . A 47 LEU HD22 . 25065 3 305 . 1 1 47 47 LEU HD23 H 1 0.765 0.01 . 2 . 1691 . A 47 LEU HD23 . 25065 3 306 . 1 1 48 48 ILE H H 1 8.543 0.01 . 1 . 67 . A 48 ILE H . 25065 3 307 . 1 1 48 48 ILE HA H 1 3.542 0.01 . 1 . 176 . A 48 ILE HA . 25065 3 308 . 1 1 48 48 ILE HB H 1 1.977 0.01 . 1 . 510 . A 48 ILE HB . 25065 3 309 . 1 1 48 48 ILE HG12 H 1 1.269 0.01 . 2 . 791 . A 48 ILE HG12 . 25065 3 310 . 1 1 48 48 ILE HG13 H 1 1.496 0.01 . 2 . 790 . A 48 ILE HG13 . 25065 3 311 . 1 1 48 48 ILE HG21 H 1 1.002 0.01 . 1 . 787 . A 48 ILE HG21 . 25065 3 312 . 1 1 48 48 ILE HG22 H 1 1.002 0.01 . 1 . 787 . A 48 ILE HG22 . 25065 3 313 . 1 1 48 48 ILE HG23 H 1 1.002 0.01 . 1 . 787 . A 48 ILE HG23 . 25065 3 314 . 1 1 48 48 ILE HD11 H 1 0.717 0.01 . 1 . 788 . A 48 ILE HD11 . 25065 3 315 . 1 1 48 48 ILE HD12 H 1 0.717 0.01 . 1 . 788 . A 48 ILE HD12 . 25065 3 316 . 1 1 48 48 ILE HD13 H 1 0.717 0.01 . 1 . 788 . A 48 ILE HD13 . 25065 3 317 . 1 1 49 49 ALA H H 1 7.605 0.01 . 1 . 126 . A 49 ALA H . 25065 3 318 . 1 1 49 49 ALA HA H 1 4.191 0.01 . 1 . 169 . A 49 ALA HA . 25065 3 319 . 1 1 49 49 ALA HB1 H 1 1.550 0.01 . 1 . 182 . A 49 ALA HB1 . 25065 3 320 . 1 1 49 49 ALA HB2 H 1 1.550 0.01 . 1 . 182 . A 49 ALA HB2 . 25065 3 321 . 1 1 49 49 ALA HB3 H 1 1.550 0.01 . 1 . 182 . A 49 ALA HB3 . 25065 3 322 . 1 1 50 50 ARG H H 1 7.964 0.01 . 1 . 51 . A 50 ARG H . 25065 3 323 . 1 1 50 50 ARG HA H 1 4.242 0.01 . 1 . 170 . A 50 ARG HA . 25065 3 324 . 1 1 50 50 ARG HB2 H 1 1.925 0.01 . 2 . 754 . A 50 ARG HB2 . 25065 3 325 . 1 1 50 50 ARG HB3 H 1 2.025 0.01 . 2 . 755 . A 50 ARG HB3 . 25065 3 326 . 1 1 50 50 ARG HG2 H 1 0.849 0.01 . 2 . 1680 . A 50 ARG HG2 . 25065 3 327 . 1 1 50 50 ARG HG3 H 1 0.737 0.01 . 2 . 1681 . A 50 ARG HG3 . 25065 3 328 . 1 1 50 50 ARG HD2 H 1 3.457 0.01 . 2 . 1677 . A 50 ARG HD2 . 25065 3 329 . 1 1 50 50 ARG HD3 H 1 3.135 0.01 . 2 . 1679 . A 50 ARG HD3 . 25065 3 330 . 1 1 51 51 ILE H H 1 8.851 0.01 . 1 . 23 . A 51 ILE H . 25065 3 331 . 1 1 51 51 ILE HA H 1 3.355 0.01 . 1 . 177 . A 51 ILE HA . 25065 3 332 . 1 1 51 51 ILE HB H 1 1.999 0.01 . 1 . 512 . A 51 ILE HB . 25065 3 333 . 1 1 51 51 ILE HG12 H 1 1.922 0.01 . 2 . 813 . A 51 ILE HG12 . 25065 3 334 . 1 1 51 51 ILE HG13 H 1 0.650 0.01 . 2 . 812 . A 51 ILE HG13 . 25065 3 335 . 1 1 51 51 ILE HG21 H 1 0.846 0.01 . 1 . 793 . A 51 ILE HG21 . 25065 3 336 . 1 1 51 51 ILE HG22 H 1 0.846 0.01 . 1 . 793 . A 51 ILE HG22 . 25065 3 337 . 1 1 51 51 ILE HG23 H 1 0.846 0.01 . 1 . 793 . A 51 ILE HG23 . 25065 3 338 . 1 1 51 51 ILE HD11 H 1 0.650 0.01 . 1 . 815 . A 51 ILE HD11 . 25065 3 339 . 1 1 51 51 ILE HD12 H 1 0.650 0.01 . 1 . 815 . A 51 ILE HD12 . 25065 3 340 . 1 1 51 51 ILE HD13 H 1 0.650 0.01 . 1 . 815 . A 51 ILE HD13 . 25065 3 341 . 1 1 52 52 ARG H H 1 7.845 0.01 . 1 . 101 . A 52 ARG H . 25065 3 342 . 1 1 52 52 ARG HA H 1 4.061 0.01 . 1 . 171 . A 52 ARG HA . 25065 3 343 . 1 1 52 52 ARG HB2 H 1 1.950 0.01 . 2 . 828 . A 52 ARG HB2 . 25065 3 344 . 1 1 52 52 ARG HB3 H 1 2.002 0.01 . 2 . 827 . A 52 ARG HB3 . 25065 3 345 . 1 1 52 52 ARG HG2 H 1 1.453 0.01 . 2 . 832 . A 52 ARG HG2 . 25065 3 346 . 1 1 52 52 ARG HG3 H 1 1.500 0.01 . 2 . 833 . A 52 ARG HG3 . 25065 3 347 . 1 1 52 52 ARG HD2 H 1 3.045 0.01 . 1 . 830 . A 52 ARG HD2 . 25065 3 348 . 1 1 53 53 GLU H H 1 7.844 0.01 . 1 . 55 . A 53 GLU H . 25065 3 349 . 1 1 53 53 GLU HA H 1 3.955 0.01 . 1 . 173 . A 53 GLU HA . 25065 3 350 . 1 1 53 53 GLU HB2 H 1 2.260 0.01 . 2 . 206 . A 53 GLU HB2 . 25065 3 351 . 1 1 53 53 GLU HB3 H 1 2.069 0.01 . 2 . 511 . A 53 GLU HB3 . 25065 3 352 . 1 1 53 53 GLU HG2 H 1 2.261 0.01 . 2 . 623 . A 53 GLU HG2 . 25065 3 353 . 1 1 53 53 GLU HG3 H 1 2.511 0.01 . 2 . 1696 . A 53 GLU HG3 . 25065 3 354 . 1 1 54 54 GLU H H 1 8.509 0.01 . 1 . 120 . A 54 GLU H . 25065 3 355 . 1 1 54 54 GLU HA H 1 4.341 0.01 . 1 . 202 . A 54 GLU HA . 25065 3 356 . 1 1 54 54 GLU HB2 H 1 1.770 0.01 . 2 . 205 . A 54 GLU HB2 . 25065 3 357 . 1 1 54 54 GLU HB3 H 1 2.141 0.01 . 2 . 513 . A 54 GLU HB3 . 25065 3 358 . 1 1 54 54 GLU HG2 H 1 2.316 0.01 . 2 . 844 . A 54 GLU HG2 . 25065 3 359 . 1 1 54 54 GLU HG3 H 1 2.542 0.01 . 2 . 845 . A 54 GLU HG3 . 25065 3 360 . 1 1 55 55 LEU H H 1 8.639 0.01 . 1 . 99 . A 55 LEU H . 25065 3 361 . 1 1 55 55 LEU HA H 1 4.667 0.01 . 1 . 351 . A 55 LEU HA . 25065 3 362 . 1 1 55 55 LEU HB2 H 1 1.928 0.01 . 2 . 204 . A 55 LEU HB2 . 25065 3 363 . 1 1 55 55 LEU HB3 H 1 1.591 0.01 . 2 . 514 . A 55 LEU HB3 . 25065 3 364 . 1 1 55 55 LEU HG H 1 1.495 0.01 . 1 . 596 . A 55 LEU HG . 25065 3 365 . 1 1 55 55 LEU HD11 H 1 0.925 0.01 . 2 . 1669 . A 55 LEU HD11 . 25065 3 366 . 1 1 55 55 LEU HD12 H 1 0.925 0.01 . 2 . 1669 . A 55 LEU HD12 . 25065 3 367 . 1 1 55 55 LEU HD13 H 1 0.925 0.01 . 2 . 1669 . A 55 LEU HD13 . 25065 3 368 . 1 1 55 55 LEU HD21 H 1 0.820 0.01 . 2 . 594 . A 55 LEU HD21 . 25065 3 369 . 1 1 55 55 LEU HD22 H 1 0.820 0.01 . 2 . 594 . A 55 LEU HD22 . 25065 3 370 . 1 1 55 55 LEU HD23 H 1 0.820 0.01 . 2 . 594 . A 55 LEU HD23 . 25065 3 371 . 1 1 56 56 GLY H H 1 7.704 0.01 . 1 . 113 . A 56 GLY H . 25065 3 372 . 1 1 56 56 GLY HA2 H 1 3.945 0.01 . 2 . 352 . A 56 GLY HA2 . 25065 3 373 . 1 1 56 56 GLY HA3 H 1 3.948 0.01 . 2 . 1697 . A 56 GLY HA3 . 25065 3 374 . 1 1 57 57 VAL H H 1 6.525 0.01 . 1 . 199 . A 57 VAL H . 25065 3 375 . 1 1 57 57 VAL HA H 1 4.409 0.01 . 1 . 200 . A 57 VAL HA . 25065 3 376 . 1 1 57 57 VAL HB H 1 1.674 0.01 . 1 . 203 . A 57 VAL HB . 25065 3 377 . 1 1 57 57 VAL HG11 H 1 0.761 0.01 . 2 . 565 . A 57 VAL HG11 . 25065 3 378 . 1 1 57 57 VAL HG12 H 1 0.761 0.01 . 2 . 565 . A 57 VAL HG12 . 25065 3 379 . 1 1 57 57 VAL HG13 H 1 0.761 0.01 . 2 . 565 . A 57 VAL HG13 . 25065 3 380 . 1 1 57 57 VAL HG21 H 1 0.725 0.01 . 2 . 847 . A 57 VAL HG21 . 25065 3 381 . 1 1 57 57 VAL HG22 H 1 0.725 0.01 . 2 . 847 . A 57 VAL HG22 . 25065 3 382 . 1 1 57 57 VAL HG23 H 1 0.725 0.01 . 2 . 847 . A 57 VAL HG23 . 25065 3 383 . 1 1 58 58 ASP H H 1 8.549 0.01 . 1 . 88 . A 58 ASP H . 25065 3 384 . 1 1 58 58 ASP HA H 1 4.667 0.01 . 1 . 387 . A 58 ASP HA . 25065 3 385 . 1 1 58 58 ASP HB2 H 1 2.536 0.01 . 2 . 388 . A 58 ASP HB2 . 25065 3 386 . 1 1 58 58 ASP HB3 H 1 2.405 0.01 . 2 . 389 . A 58 ASP HB3 . 25065 3 387 . 1 1 59 59 LEU H H 1 8.395 0.01 . 1 . 515 . A 59 LEU H . 25065 3 388 . 1 1 59 59 LEU HA H 1 4.537 0.01 . 1 . 516 . A 59 LEU HA . 25065 3 389 . 1 1 59 59 LEU HB2 H 1 1.070 0.01 . 2 . 849 . A 59 LEU HB2 . 25065 3 390 . 1 1 59 59 LEU HB3 H 1 1.741 0.01 . 2 . 848 . A 59 LEU HB3 . 25065 3 391 . 1 1 59 59 LEU HG H 1 1.403 0.01 . 1 . 855 . A 59 LEU HG . 25065 3 392 . 1 1 59 59 LEU HD11 H 1 0.637 0.01 . 2 . 853 . A 59 LEU HD11 . 25065 3 393 . 1 1 59 59 LEU HD12 H 1 0.637 0.01 . 2 . 853 . A 59 LEU HD12 . 25065 3 394 . 1 1 59 59 LEU HD13 H 1 0.637 0.01 . 2 . 853 . A 59 LEU HD13 . 25065 3 395 . 1 1 59 59 LEU HD21 H 1 0.680 0.01 . 2 . 851 . A 59 LEU HD21 . 25065 3 396 . 1 1 59 59 LEU HD22 H 1 0.680 0.01 . 2 . 851 . A 59 LEU HD22 . 25065 3 397 . 1 1 59 59 LEU HD23 H 1 0.680 0.01 . 2 . 851 . A 59 LEU HD23 . 25065 3 398 . 1 1 60 60 PRO HA H 1 4.427 0.01 . 1 . 553 . A 60 PRO HA . 25065 3 399 . 1 1 60 60 PRO HB2 H 1 2.399 0.01 . 2 . 554 . A 60 PRO HB2 . 25065 3 400 . 1 1 60 60 PRO HB3 H 1 1.741 0.01 . 2 . 624 . A 60 PRO HB3 . 25065 3 401 . 1 1 60 60 PRO HG2 H 1 1.935 0.01 . 2 . 857 . A 60 PRO HG2 . 25065 3 402 . 1 1 60 60 PRO HG3 H 1 1.936 0.01 . 2 . 856 . A 60 PRO HG3 . 25065 3 403 . 1 1 60 60 PRO HD2 H 1 3.358 0.01 . 2 . 860 . A 60 PRO HD2 . 25065 3 404 . 1 1 60 60 PRO HD3 H 1 3.842 0.01 . 2 . 859 . A 60 PRO HD3 . 25065 3 405 . 1 1 61 61 ILE H H 1 8.738 0.01 . 1 . 548 . A 61 ILE H . 25065 3 406 . 1 1 61 61 ILE HA H 1 3.650 0.01 . 1 . 1835 . A 61 ILE HA . 25065 3 407 . 1 1 61 61 ILE HB H 1 1.745 0.01 . 1 . 555 . A 61 ILE HB . 25065 3 408 . 1 1 61 61 ILE HG12 H 1 1.264 0.01 . 2 . 800 . A 61 ILE HG12 . 25065 3 409 . 1 1 61 61 ILE HG13 H 1 1.006 0.01 . 2 . 795 . A 61 ILE HG13 . 25065 3 410 . 1 1 61 61 ILE HG21 H 1 0.910 0.01 . 1 . 799 . A 61 ILE HG21 . 25065 3 411 . 1 1 61 61 ILE HG22 H 1 0.910 0.01 . 1 . 799 . A 61 ILE HG22 . 25065 3 412 . 1 1 61 61 ILE HG23 H 1 0.910 0.01 . 1 . 799 . A 61 ILE HG23 . 25065 3 413 . 1 1 61 61 ILE HD11 H 1 0.871 0.01 . 1 . 797 . A 61 ILE HD11 . 25065 3 414 . 1 1 61 61 ILE HD12 H 1 0.871 0.01 . 1 . 797 . A 61 ILE HD12 . 25065 3 415 . 1 1 61 61 ILE HD13 H 1 0.871 0.01 . 1 . 797 . A 61 ILE HD13 . 25065 3 416 . 1 1 62 62 ARG H H 1 8.384 0.01 . 1 . 15 . A 62 ARG H . 25065 3 417 . 1 1 62 62 ARG HA H 1 4.010 0.01 . 1 . 404 . A 62 ARG HA . 25065 3 418 . 1 1 62 62 ARG HB2 H 1 1.778 0.01 . 2 . 753 . A 62 ARG HB2 . 25065 3 419 . 1 1 62 62 ARG HB3 H 1 1.770 0.01 . 2 . 521 . A 62 ARG HB3 . 25065 3 420 . 1 1 62 62 ARG HG2 H 1 1.622 0.01 . 2 . 758 . A 62 ARG HG2 . 25065 3 421 . 1 1 62 62 ARG HG3 H 1 1.623 0.01 . 2 . 757 . A 62 ARG HG3 . 25065 3 422 . 1 1 62 62 ARG HD2 H 1 3.163 0.01 . 2 . 761 . A 62 ARG HD2 . 25065 3 423 . 1 1 62 62 ARG HD3 H 1 3.163 0.01 . 2 . 760 . A 62 ARG HD3 . 25065 3 424 . 1 1 63 63 GLN H H 1 7.433 0.01 . 1 . 17 . A 63 GLN H . 25065 3 425 . 1 1 63 63 GLN HA H 1 4.012 0.01 . 1 . 405 . A 63 GLN HA . 25065 3 426 . 1 1 63 63 GLN HB2 H 1 2.068 0.01 . 2 . 517 . A 63 GLN HB2 . 25065 3 427 . 1 1 63 63 GLN HB3 H 1 1.948 0.01 . 2 . 518 . A 63 GLN HB3 . 25065 3 428 . 1 1 63 63 GLN HG2 H 1 2.175 0.01 . 1 . 610 . A 63 GLN HG2 . 25065 3 429 . 1 1 63 63 GLN HG3 H 1 2.175 0.01 . 1 . 752 . A 63 GLN HG3 . 25065 3 430 . 1 1 63 63 GLN HE21 H 1 7.732 0.01 . 1 . 1844 . A 63 GLN HE21 . 25065 3 431 . 1 1 63 63 GLN HE22 H 1 7.069 0.01 . 1 . 1843 . A 63 GLN HE22 . 25065 3 432 . 1 1 64 64 LEU H H 1 7.250 0.01 . 1 . 107 . A 64 LEU H . 25065 3 433 . 1 1 64 64 LEU HA H 1 3.833 0.01 . 1 . 172 . A 64 LEU HA . 25065 3 434 . 1 1 64 64 LEU HB2 H 1 1.078 0.01 . 2 . 520 . A 64 LEU HB2 . 25065 3 435 . 1 1 64 64 LEU HB3 H 1 1.624 0.01 . 2 . 519 . A 64 LEU HB3 . 25065 3 436 . 1 1 64 64 LEU HG H 1 0.989 0.01 . 1 . 598 . A 64 LEU HG . 25065 3 437 . 1 1 64 64 LEU HD11 H 1 0.395 0.01 . 2 . 600 . A 64 LEU HD11 . 25065 3 438 . 1 1 64 64 LEU HD12 H 1 0.395 0.01 . 2 . 600 . A 64 LEU HD12 . 25065 3 439 . 1 1 64 64 LEU HD13 H 1 0.395 0.01 . 2 . 600 . A 64 LEU HD13 . 25065 3 440 . 1 1 64 64 LEU HD21 H 1 0.156 0.01 . 2 . 602 . A 64 LEU HD21 . 25065 3 441 . 1 1 64 64 LEU HD22 H 1 0.156 0.01 . 2 . 602 . A 64 LEU HD22 . 25065 3 442 . 1 1 64 64 LEU HD23 H 1 0.156 0.01 . 2 . 602 . A 64 LEU HD23 . 25065 3 443 . 1 1 65 65 PHE H H 1 7.415 0.01 . 1 . 69 . A 65 PHE H . 25065 3 444 . 1 1 65 65 PHE HA H 1 4.271 0.01 . 1 . 406 . A 65 PHE HA . 25065 3 445 . 1 1 65 65 PHE HB2 H 1 3.181 0.01 . 2 . 409 . A 65 PHE HB2 . 25065 3 446 . 1 1 65 65 PHE HB3 H 1 2.890 0.01 . 2 . 408 . A 65 PHE HB3 . 25065 3 447 . 1 1 65 65 PHE HD1 H 1 7.044 0.01 . 3 . 1890 . A 65 PHE HD1 . 25065 3 448 . 1 1 65 65 PHE HD2 H 1 7.044 0.01 . 3 . 1890 . A 65 PHE HD2 . 25065 3 449 . 1 1 65 65 PHE HE1 H 1 7.139 0.01 . 3 . 1889 . A 65 PHE HE1 . 25065 3 450 . 1 1 65 65 PHE HE2 H 1 7.139 0.01 . 3 . 1889 . A 65 PHE HE2 . 25065 3 451 . 1 1 65 65 PHE HZ H 1 7.215 0.01 . 1 . 1888 . A 65 PHE HZ . 25065 3 452 . 1 1 66 66 SER H H 1 7.642 0.01 . 1 . 73 . A 66 SER H . 25065 3 453 . 1 1 66 66 SER HA H 1 4.363 0.01 . 1 . 407 . A 66 SER HA . 25065 3 454 . 1 1 66 66 SER HB2 H 1 3.939 0.01 . 2 . 747 . A 66 SER HB2 . 25065 3 455 . 1 1 66 66 SER HB3 H 1 3.979 0.01 . 2 . 581 . A 66 SER HB3 . 25065 3 456 . 1 1 67 67 SER H H 1 7.678 0.01 . 1 . 1842 . A 67 SER H . 25065 3 457 . 1 1 67 67 SER HA H 1 4.824 0.01 . 1 . 1837 . A 67 SER HA . 25065 3 458 . 1 1 67 67 SER HB2 H 1 3.688 0.01 . 2 . 1839 . A 67 SER HB2 . 25065 3 459 . 1 1 67 67 SER HB3 H 1 3.827 0.01 . 2 . 1838 . A 67 SER HB3 . 25065 3 460 . 1 1 68 68 PRO HA H 1 5.003 0.01 . 1 . 675 . A 68 PRO HA . 25065 3 461 . 1 1 68 68 PRO HB2 H 1 2.414 0.01 . 2 . 676 . A 68 PRO HB2 . 25065 3 462 . 1 1 68 68 PRO HB3 H 1 2.513 0.01 . 2 . 677 . A 68 PRO HB3 . 25065 3 463 . 1 1 68 68 PRO HG2 H 1 2.288 0.01 . 2 . 742 . A 68 PRO HG2 . 25065 3 464 . 1 1 68 68 PRO HG3 H 1 2.289 0.01 . 2 . 741 . A 68 PRO HG3 . 25065 3 465 . 1 1 68 68 PRO HD2 H 1 3.785 0.01 . 2 . 739 . A 68 PRO HD2 . 25065 3 466 . 1 1 68 68 PRO HD3 H 1 3.433 0.01 . 2 . 738 . A 68 PRO HD3 . 25065 3 467 . 1 1 69 69 THR H H 1 8.242 0.01 . 1 . 669 . A 69 THR H . 25065 3 468 . 1 1 69 69 THR HA H 1 5.523 0.01 . 1 . 674 . A 69 THR HA . 25065 3 469 . 1 1 69 69 THR HB H 1 4.674 0.01 . 1 . 749 . A 69 THR HB . 25065 3 470 . 1 1 69 69 THR HG21 H 1 1.013 0.01 . 1 . 865 . A 69 THR HG21 . 25065 3 471 . 1 1 69 69 THR HG22 H 1 1.013 0.01 . 1 . 865 . A 69 THR HG22 . 25065 3 472 . 1 1 69 69 THR HG23 H 1 1.013 0.01 . 1 . 865 . A 69 THR HG23 . 25065 3 473 . 1 1 70 70 PRO HA H 1 3.785 0.01 . 1 . 522 . A 70 PRO HA . 25065 3 474 . 1 1 70 70 PRO HB2 H 1 1.586 0.01 . 2 . 525 . A 70 PRO HB2 . 25065 3 475 . 1 1 70 70 PRO HB3 H 1 1.885 0.01 . 2 . 526 . A 70 PRO HB3 . 25065 3 476 . 1 1 70 70 PRO HG2 H 1 2.026 0.01 . 2 . 1664 . A 70 PRO HG2 . 25065 3 477 . 1 1 70 70 PRO HG3 H 1 1.992 0.01 . 2 . 1665 . A 70 PRO HG3 . 25065 3 478 . 1 1 70 70 PRO HD3 H 1 3.569 0.01 . 1 . 1666 . A 70 PRO HD3 . 25065 3 479 . 1 1 71 71 ALA H H 1 8.787 0.01 . 1 . 57 . A 71 ALA H . 25065 3 480 . 1 1 71 71 ALA HA H 1 4.117 0.01 . 1 . 207 . A 71 ALA HA . 25065 3 481 . 1 1 71 71 ALA HB1 H 1 1.294 0.01 . 1 . 524 . A 71 ALA HB1 . 25065 3 482 . 1 1 71 71 ALA HB2 H 1 1.294 0.01 . 1 . 524 . A 71 ALA HB2 . 25065 3 483 . 1 1 71 71 ALA HB3 H 1 1.294 0.01 . 1 . 524 . A 71 ALA HB3 . 25065 3 484 . 1 1 72 72 GLY H H 1 8.180 0.01 . 1 . 122 . A 72 GLY H . 25065 3 485 . 1 1 72 72 GLY HA2 H 1 3.994 0.01 . 2 . 208 . A 72 GLY HA2 . 25065 3 486 . 1 1 72 72 GLY HA3 H 1 3.715 0.01 . 2 . 209 . A 72 GLY HA3 . 25065 3 487 . 1 1 73 73 VAL H H 1 9.146 0.01 . 1 . 37 . A 73 VAL H . 25065 3 488 . 1 1 73 73 VAL HA H 1 3.553 0.01 . 1 . 215 . A 73 VAL HA . 25065 3 489 . 1 1 73 73 VAL HB H 1 2.052 0.01 . 1 . 523 . A 73 VAL HB . 25065 3 490 . 1 1 73 73 VAL HG11 H 1 0.800 0.01 . 2 . 569 . A 73 VAL HG11 . 25065 3 491 . 1 1 73 73 VAL HG12 H 1 0.800 0.01 . 2 . 569 . A 73 VAL HG12 . 25065 3 492 . 1 1 73 73 VAL HG13 H 1 0.800 0.01 . 2 . 569 . A 73 VAL HG13 . 25065 3 493 . 1 1 73 73 VAL HG21 H 1 1.128 0.01 . 2 . 568 . A 73 VAL HG21 . 25065 3 494 . 1 1 73 73 VAL HG22 H 1 1.128 0.01 . 2 . 568 . A 73 VAL HG22 . 25065 3 495 . 1 1 73 73 VAL HG23 H 1 1.128 0.01 . 2 . 568 . A 73 VAL HG23 . 25065 3 496 . 1 1 74 74 ALA H H 1 8.657 0.01 . 1 . 35 . A 74 ALA H . 25065 3 497 . 1 1 74 74 ALA HA H 1 3.766 0.01 . 1 . 210 . A 74 ALA HA . 25065 3 498 . 1 1 74 74 ALA HB1 H 1 1.418 0.01 . 1 . 216 . A 74 ALA HB1 . 25065 3 499 . 1 1 74 74 ALA HB2 H 1 1.418 0.01 . 1 . 216 . A 74 ALA HB2 . 25065 3 500 . 1 1 74 74 ALA HB3 H 1 1.418 0.01 . 1 . 216 . A 74 ALA HB3 . 25065 3 501 . 1 1 75 75 ARG H H 1 7.676 0.01 . 1 . 9 . A 75 ARG H . 25065 3 502 . 1 1 75 75 ARG HA H 1 4.031 0.01 . 1 . 214 . A 75 ARG HA . 25065 3 503 . 1 1 75 75 ARG HB2 H 1 1.916 0.01 . 2 . 835 . A 75 ARG HB2 . 25065 3 504 . 1 1 75 75 ARG HB3 H 1 1.987 0.01 . 2 . 836 . A 75 ARG HB3 . 25065 3 505 . 1 1 75 75 ARG HG2 H 1 1.560 0.01 . 2 . 838 . A 75 ARG HG2 . 25065 3 506 . 1 1 75 75 ARG HG3 H 1 1.844 0.01 . 2 . 839 . A 75 ARG HG3 . 25065 3 507 . 1 1 75 75 ARG HD2 H 1 3.273 0.01 . 2 . 841 . A 75 ARG HD2 . 25065 3 508 . 1 1 75 75 ARG HD3 H 1 3.163 0.01 . 2 . 842 . A 75 ARG HD3 . 25065 3 509 . 1 1 76 76 ALA H H 1 7.867 0.01 . 1 . 95 . A 76 ALA H . 25065 3 510 . 1 1 76 76 ALA HA H 1 4.148 0.01 . 1 . 211 . A 76 ALA HA . 25065 3 511 . 1 1 76 76 ALA HB1 H 1 1.466 0.01 . 1 . 217 . A 76 ALA HB1 . 25065 3 512 . 1 1 76 76 ALA HB2 H 1 1.466 0.01 . 1 . 217 . A 76 ALA HB2 . 25065 3 513 . 1 1 76 76 ALA HB3 H 1 1.466 0.01 . 1 . 217 . A 76 ALA HB3 . 25065 3 514 . 1 1 77 77 LEU H H 1 8.458 0.01 . 1 . 140 . A 77 LEU H . 25065 3 515 . 1 1 77 77 LEU HA H 1 3.953 0.01 . 1 . 212 . A 77 LEU HA . 25065 3 516 . 1 1 77 77 LEU HB2 H 1 1.825 0.01 . 2 . 527 . A 77 LEU HB2 . 25065 3 517 . 1 1 77 77 LEU HB3 H 1 1.495 0.01 . 2 . 528 . A 77 LEU HB3 . 25065 3 518 . 1 1 77 77 LEU HG H 1 1.950 0.01 . 1 . 864 . A 77 LEU HG . 25065 3 519 . 1 1 77 77 LEU HD11 H 1 0.717 0.01 . 2 . 604 . A 77 LEU HD11 . 25065 3 520 . 1 1 77 77 LEU HD12 H 1 0.717 0.01 . 2 . 604 . A 77 LEU HD12 . 25065 3 521 . 1 1 77 77 LEU HD13 H 1 0.717 0.01 . 2 . 604 . A 77 LEU HD13 . 25065 3 522 . 1 1 77 77 LEU HD21 H 1 0.721 0.01 . 2 . 606 . A 77 LEU HD21 . 25065 3 523 . 1 1 77 77 LEU HD22 H 1 0.721 0.01 . 2 . 606 . A 77 LEU HD22 . 25065 3 524 . 1 1 77 77 LEU HD23 H 1 0.721 0.01 . 2 . 606 . A 77 LEU HD23 . 25065 3 525 . 1 1 78 78 ALA H H 1 7.769 0.01 . 1 . 82 . A 78 ALA H . 25065 3 526 . 1 1 78 78 ALA HA H 1 4.148 0.01 . 1 . 220 . A 78 ALA HA . 25065 3 527 . 1 1 78 78 ALA HB1 H 1 1.466 0.01 . 1 . 218 . A 78 ALA HB1 . 25065 3 528 . 1 1 78 78 ALA HB2 H 1 1.466 0.01 . 1 . 218 . A 78 ALA HB2 . 25065 3 529 . 1 1 78 78 ALA HB3 H 1 1.466 0.01 . 1 . 218 . A 78 ALA HB3 . 25065 3 530 . 1 1 79 79 ALA H H 1 7.597 0.01 . 1 . 142 . A 79 ALA H . 25065 3 531 . 1 1 79 79 ALA HA H 1 4.195 0.01 . 1 . 213 . A 79 ALA HA . 25065 3 532 . 1 1 79 79 ALA HB1 H 1 1.428 0.01 . 1 . 219 . A 79 ALA HB1 . 25065 3 533 . 1 1 79 79 ALA HB2 H 1 1.428 0.01 . 1 . 219 . A 79 ALA HB2 . 25065 3 534 . 1 1 79 79 ALA HB3 H 1 1.428 0.01 . 1 . 219 . A 79 ALA HB3 . 25065 3 535 . 1 1 80 80 LYS H H 1 7.764 0.01 . 1 . 642 . A 80 LYS H . 25065 3 536 . 1 1 80 80 LYS HA H 1 4.247 0.01 . 1 . 680 . A 80 LYS HA . 25065 3 537 . 1 1 80 80 LYS HB2 H 1 1.737 0.01 . 2 . 722 . A 80 LYS HB2 . 25065 3 538 . 1 1 80 80 LYS HB3 H 1 1.853 0.01 . 2 . 861 . A 80 LYS HB3 . 25065 3 539 . 1 1 80 80 LYS HG3 H 1 2.208 0.01 . 1 . 862 . A 80 LYS HG3 . 25065 3 540 . 1 1 80 80 LYS HD2 H 1 1.883 0.01 . 2 . 1674 . A 80 LYS HD2 . 25065 3 541 . 1 1 80 80 LYS HD3 H 1 2.025 0.01 . 2 . 1673 . A 80 LYS HD3 . 25065 3 542 . 1 1 81 81 SER H H 1 7.905 0.01 . 1 . 375 . A 81 SER H . 25065 3 543 . 1 1 81 81 SER HA H 1 4.456 0.01 . 1 . 1792 . A 81 SER HA . 25065 3 544 . 1 1 81 81 SER HB2 H 1 3.867 0.01 . 2 . 1794 . A 81 SER HB2 . 25065 3 545 . 1 1 81 81 SER HB3 H 1 3.867 0.01 . 2 . 1793 . A 81 SER HB3 . 25065 3 546 . 1 1 82 82 ALA H H 1 7.801 0.01 . 1 . 84 . A 82 ALA H . 25065 3 547 . 1 1 82 82 ALA HB1 H 1 1.489 0.01 . 1 . 1789 . A 82 ALA HB1 . 25065 3 548 . 1 1 82 82 ALA HB2 H 1 1.489 0.01 . 1 . 1789 . A 82 ALA HB2 . 25065 3 549 . 1 1 82 82 ALA HB3 H 1 1.489 0.01 . 1 . 1789 . A 82 ALA HB3 . 25065 3 550 . 1 1 83 83 SER HA H 1 4.312 0.01 . 1 . 690 . A 83 SER HA . 25065 3 551 . 1 1 83 83 SER HB2 H 1 3.785 0.01 . 2 . 691 . A 83 SER HB2 . 25065 3 552 . 1 1 83 83 SER HB3 H 1 3.785 0.01 . 2 . 1786 . A 83 SER HB3 . 25065 3 553 . 1 1 84 84 TRP H H 1 7.812 0.01 . 1 . 682 . A 84 TRP H . 25065 3 554 . 1 1 84 84 TRP HA H 1 4.636 0.01 . 1 . 529 . A 84 TRP HA . 25065 3 555 . 1 1 84 84 TRP HB2 H 1 3.229 0.01 . 2 . 1781 . A 84 TRP HB2 . 25065 3 556 . 1 1 84 84 TRP HB3 H 1 3.229 0.01 . 2 . 538 . A 84 TRP HB3 . 25065 3 557 . 1 1 84 84 TRP HE3 H 1 7.488 0.01 . 1 . 1878 . A 84 TRP HE3 . 25065 3 558 . 1 1 84 84 TRP HZ2 H 1 7.390 0.01 . 1 . 1887 . A 84 TRP HZ2 . 25065 3 559 . 1 1 84 84 TRP HZ3 H 1 6.978 0.01 . 1 . 1877 . A 84 TRP HZ3 . 25065 3 560 . 1 1 84 84 TRP HH2 H 1 7.091 0.01 . 1 . 1879 . A 84 TRP HH2 . 25065 3 561 . 1 1 85 85 SER H H 1 7.841 0.01 . 1 . 373 . A 85 SER H . 25065 3 562 . 1 1 85 85 SER HA H 1 4.303 0.01 . 1 . 530 . A 85 SER HA . 25065 3 563 . 1 1 85 85 SER HB2 H 1 3.612 0.01 . 2 . 748 . A 85 SER HB2 . 25065 3 564 . 1 1 85 85 SER HB3 H 1 3.614 0.01 . 2 . 537 . A 85 SER HB3 . 25065 3 565 . 1 1 86 86 HIS H H 1 8.023 0.01 . 1 . 371 . A 86 HIS H . 25065 3 566 . 1 1 87 87 PRO HA H 1 4.314 0.01 . 1 . 531 . A 87 PRO HA . 25065 3 567 . 1 1 87 87 PRO HB2 H 1 2.191 0.01 . 2 . 535 . A 87 PRO HB2 . 25065 3 568 . 1 1 87 87 PRO HB3 H 1 1.751 0.01 . 2 . 536 . A 87 PRO HB3 . 25065 3 569 . 1 1 87 87 PRO HG2 H 1 1.929 0.01 . 1 . 745 . A 87 PRO HG2 . 25065 3 570 . 1 1 87 87 PRO HG3 H 1 1.929 0.01 . 1 . 744 . A 87 PRO HG3 . 25065 3 571 . 1 1 88 88 GLN H H 1 8.719 0.01 . 1 . 377 . A 88 GLN H . 25065 3 572 . 1 1 88 88 GLN HA H 1 4.236 0.01 . 1 . 532 . A 88 GLN HA . 25065 3 573 . 1 1 88 88 GLN HB2 H 1 1.873 0.01 . 2 . 533 . A 88 GLN HB2 . 25065 3 574 . 1 1 88 88 GLN HB3 H 1 1.949 0.01 . 2 . 534 . A 88 GLN HB3 . 25065 3 575 . 1 1 88 88 GLN HG2 H 1 2.257 0.01 . 2 . 614 . A 88 GLN HG2 . 25065 3 576 . 1 1 88 88 GLN HG3 H 1 2.192 0.01 . 2 . 613 . A 88 GLN HG3 . 25065 3 577 . 1 1 88 88 GLN HE21 H 1 6.810 0.01 . 1 . 105 . A 88 GLN HE21 . 25065 3 578 . 1 1 88 88 GLN HE22 H 1 7.420 0.01 . 1 . 145 . A 88 GLN HE22 . 25065 3 579 . 1 1 89 89 PHE H H 1 8.139 0.01 . 1 . 1 . A 89 PHE H . 25065 3 580 . 1 1 89 89 PHE HA H 1 4.643 0.01 . 1 . 437 . A 89 PHE HA . 25065 3 581 . 1 1 89 89 PHE HB2 H 1 3.157 0.01 . 2 . 442 . A 89 PHE HB2 . 25065 3 582 . 1 1 89 89 PHE HB3 H 1 2.961 0.01 . 2 . 443 . A 89 PHE HB3 . 25065 3 583 . 1 1 89 89 PHE HD1 H 1 7.209 0.01 . 3 . 1886 . A 89 PHE HD1 . 25065 3 584 . 1 1 89 89 PHE HD2 H 1 7.209 0.01 . 3 . 1886 . A 89 PHE HD2 . 25065 3 585 . 1 1 89 89 PHE HE1 H 1 7.266 0.01 . 3 . 1884 . A 89 PHE HE1 . 25065 3 586 . 1 1 89 89 PHE HE2 H 1 7.266 0.01 . 3 . 1884 . A 89 PHE HE2 . 25065 3 587 . 1 1 89 89 PHE HZ H 1 7.266 0.01 . 1 . 1885 . A 89 PHE HZ . 25065 3 588 . 1 1 90 90 GLU H H 1 8.288 0.01 . 1 . 11 . A 90 GLU H . 25065 3 589 . 1 1 90 90 GLU HA H 1 4.220 0.01 . 1 . 435 . A 90 GLU HA . 25065 3 590 . 1 1 90 90 GLU HB2 H 1 2.006 0.01 . 2 . 439 . A 90 GLU HB2 . 25065 3 591 . 1 1 90 90 GLU HB3 H 1 1.867 0.01 . 2 . 438 . A 90 GLU HB3 . 25065 3 592 . 1 1 91 91 LYS H H 1 7.886 0.01 . 1 . 97 . A 91 LYS H . 25065 3 593 . 1 1 91 91 LYS HA H 1 4.090 0.01 . 1 . 436 . A 91 LYS HA . 25065 3 594 . 1 1 91 91 LYS HB2 H 1 1.787 0.01 . 2 . 440 . A 91 LYS HB2 . 25065 3 595 . 1 1 91 91 LYS HB3 H 1 1.680 0.01 . 2 . 441 . A 91 LYS HB3 . 25065 3 596 . 1 1 91 91 LYS HG2 H 1 1.372 0.01 . 2 . 730 . A 91 LYS HG2 . 25065 3 597 . 1 1 91 91 LYS HG3 H 1 1.372 0.01 . 2 . 729 . A 91 LYS HG3 . 25065 3 598 . 1 1 91 91 LYS HD3 H 1 1.684 0.01 . 1 . 727 . A 91 LYS HD3 . 25065 3 599 . 1 1 91 91 LYS HE2 H 1 2.986 0.01 . 2 . 724 . A 91 LYS HE2 . 25065 3 600 . 1 1 91 91 LYS HE3 H 1 2.983 0.01 . 2 . 725 . A 91 LYS HE3 . 25065 3 stop_ save_